NP-MRD: Showing NP-Card for 1-Hexadecanol (NP0001100)

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Record Information

Version

2.0

Created at

2006-08-12 20:33:57 UTC

Updated at

2021-08-19 23:58:46 UTC

NP-MRD ID

NP0001100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Hexadecanol

Description

Cetyl alcohol, also known as 1-hexadecanol and palmityl alcohol, is a solid organic compound and a member of the alcohol class of compounds. Its chemical formula is CH3(CH2)15OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. It belongs to the group of fatty alcohols. With the demise of commercial whaling, cetyl alcohol is no longer primarily produced from whale oil, but instead either as an end-product of the petroleum industry, or produced from vegetable oils such as palm oil and coconut oil. Production of cetyl alcohol from palm oil gives rise to one of its alternative names, palmityl alcohol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END


  Mrv1652303202018592D          

 17 16  0  0  0  0            999 V2000
   28.6534  -10.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9392   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2247  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5103   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7960  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0816   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3673  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6528   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9385  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2243   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5098  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7954   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6525  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9381   -9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2236  -10.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

> <INCHI_KEY>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

> <FORMULA>
C16H34O

> <MOLECULAR_WEIGHT>
242.4406

> <EXACT_MASS>
242.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.380659257576646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecan-1-ol

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
6.140145926

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
77.34689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0      53.486 -19.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      52.153 -18.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.819 -19.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.486 -18.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.153 -19.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.819 -18.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.486 -19.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.152 -18.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.819 -19.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.485 -18.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.152 -19.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.818 -18.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.485 -19.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.151 -18.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.818 -19.149   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.484 -18.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.151 -19.149   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0003424
HETATM    1  C1  UNL     1      -6.612   1.716  -0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.366   1.907  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.303   0.979   1.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.314  -0.457   0.733  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.321  -1.073  -0.146  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.891  -1.036   0.177  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.195   0.282   0.223  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.731   0.023   0.559  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.009  -0.833  -0.424  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.431  -0.949   0.087  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.269  -1.788  -0.815  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.673  -1.905  -0.291  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.300  -0.527  -0.200  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.730  -0.626   0.315  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.303   0.752   0.407  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.356   1.500  -0.901  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.928   2.775  -0.702  1.00  0.00           O  
HETATM   18  H1  UNL     1      -7.486   2.172  -0.485  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.771   0.652  -1.234  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.448   2.254  -1.931  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.503   1.761  -0.824  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.360   2.948   0.229  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.523   1.268   1.733  1.00  0.00           H  
HETATM   24  H7  UNL     1      -6.268   1.150   1.659  1.00  0.00           H  
HETATM   25  H8  UNL     1      -6.377  -0.797   0.447  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.233  -0.979   1.757  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.575  -2.196  -0.240  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.415  -0.676  -1.220  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.685  -1.524   1.175  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.324  -1.652  -0.579  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.538   1.011   0.945  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.171   0.774  -0.784  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.639  -0.461   1.560  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.203   0.991   0.616  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.010  -0.471  -1.451  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.366  -1.904  -0.438  1.00  0.00           H  
HETATM   37  H20 UNL     1       1.806   0.094   0.088  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.434  -1.325   1.128  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.369  -1.288  -1.824  1.00  0.00           H  
HETATM   40  H23 UNL     1       1.821  -2.774  -1.050  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.581  -2.301   0.761  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.296  -2.597  -0.862  1.00  0.00           H  
HETATM   43  H26 UNL     1       3.750   0.116   0.512  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.375  -0.063  -1.209  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.792  -1.164   1.265  1.00  0.00           H  
HETATM   46  H29 UNL     1       6.278  -1.186  -0.500  1.00  0.00           H  
HETATM   47  H30 UNL     1       7.317   0.718   0.880  1.00  0.00           H  
HETATM   48  H31 UNL     1       5.712   1.411   1.099  1.00  0.00           H  
HETATM   49  H32 UNL     1       6.931   0.898  -1.629  1.00  0.00           H  
HETATM   50  H33 UNL     1       5.308   1.679  -1.284  1.00  0.00           H  
HETATM   51  H34 UNL     1       7.876   2.718  -1.008  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   51
END

HMDB0003424
     RDKit          3D
1-Hexadecanol
 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.6117    1.7158   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    1.9066   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3029    0.9787    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -0.4569    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -1.0733   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.0355    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.2818    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.0229    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.8325   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.9495    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2689   -1.7881   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -1.9051   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.5267   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -0.6256    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.7524    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3558    1.4999   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    2.7754   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.1716   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.6520   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    2.2543   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031    1.7608   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    2.9485    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    1.2679    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677    1.1504    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3773   -0.7973    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333   -0.9793    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747   -2.1958   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.6756   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -1.5243    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.6515   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    1.0105    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.7739   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.4609    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    0.9914    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.4711   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.9035   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.0943    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.3251    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.2879   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.7740   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812   -2.3012    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.5975   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    0.1161    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.0627   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919   -1.1636    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.1855   -0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.7175    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4114    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.8982   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    1.6794   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761    2.7182   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
1-Cetanol	ChEBI
1-Hexadecyl alcohol	ChEBI
16-Hexadecanol	ChEBI
Cetanol	ChEBI
Cetyl alcohol	ChEBI
Cetylalkohol	ChEBI
Hexadecanol	ChEBI
N-1-Hexadecanol	ChEBI
N-Hexadecyl alcohol	ChEBI
Palmityl alcohol	ChEBI
1-Hexadecyl alc	HMDB
1-Hexanedecanol	HMDB
1-Hydroxyhexadecane	HMDB
Adol	HMDB
Adol 52	HMDB
Adol 52 NF	HMDB
Adol 52nf	HMDB
Adol 54	HMDB
Alcohol C-16	HMDB
Aldol 54	HMDB
Alfol 16	HMDB
Atalco C	HMDB
C16 Alcohol	HMDB
Cachalot C-50	HMDB
Cachalot C-50 NF	HMDB
Cachalot C-51	HMDB
Cachalot C-52	HMDB
Ceraphyl ica	HMDB
Cetaffine	HMDB
Cetal	HMDB
Cetalol ca	HMDB
Cetostearyl alcohol	HMDB
Cetyl alcohol NF	HMDB
Cetylic alcohol	HMDB
Cetylol	HMDB
Crodacol C	HMDB
Crodacol C70	HMDB
Crodacol C95NF	HMDB
Crodacol-cas	HMDB
Crodacol-cat	HMDB
Cyclal cetyl alcohol	HMDB
Dehydag wax 16	HMDB
Dytol F-11	HMDB
Elfacos C	HMDB
Epal 16nf	HMDB
Ethal	HMDB
Ethol	HMDB
Eutanol g16	HMDB
Exxal 16	HMDB
Fancol ca	HMDB
Fatty alcohol	HMDB
Hexadecan-1-ol	HMDB
Hexadecanol NF	HMDB
Hexadecyl alcohol	HMDB
Hyfatol	HMDB
Hyfatol 16	HMDB
Isocetyl alcohol	HMDB
Isohexadecanol	HMDB
Isohexadecyl alcohol	HMDB
Lanette 16	HMDB
Lanol C	HMDB
Lipocol C	HMDB
Lorol 24	HMDB
Lorol C16	HMDB
LorolL 24	HMDB
Loxanol K	HMDB
Loxanol K extra	HMDB
Loxanwachs SK	HMDB
Loxiol VPG 1743	HMDB
Michel xo-150-16	HMDB
Myristyl alcohol	HMDB
N-Cetyl alcohol	HMDB
N-Hexadecan-1-ol	HMDB
N-Hexadecanol	HMDB
Normal primary hexadecyl alcohol	HMDB
Philcohol 1600	HMDB
Product 308	HMDB
Rita ca	HMDB
Siponol CC	HMDB
Siponol wax-a	HMDB
SSD	HMDB
SSD RP	HMDB
Cetyl alcohol, 14C-labeled	HMDB
Cetyl alcohol, aluminum salt	HMDB
1-Hexadecanol	ChEBI

Chemical Formula

C₁₆H₃₄O

Average Mass

242.4406 Da

Monoisotopic Mass

242.26097 Da

IUPAC Name

hexadecan-1-ol

Traditional Name

cetyl alcohol

CAS Registry Number

36653-82-4

SMILES

CCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

InChI Key

BXWNKGSJHAJOGX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Angelica archangelica	LOTUS Database	35616633
Angelica gigas	LOTUS Database	35616633
Anser anser	FooDB	FooDB
Arabidopsis thaliana	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Betula pubescens	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Bubalus bubalis	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chlamydomonas reinhardtii	LOTUS Database	35616633
Cichorium endivia	LOTUS Database	35616633
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Entodon luridus	LOTUS Database	35616633
Equus caballus	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eucalyptus globulus	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Hamamelis virginiana	LOTUS Database	35616633
Hemileuca electra	LOTUS Database	35616633
Ipomoea orizabensis	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Lolium perenne	LOTUS Database	35616633
Lotus corniculatus	LOTUS Database	35616633
Mandragora autumnalis	KNApSAcK Database	22123792
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mikania campanulata	LOTUS Database	35616633
Mikania cordifolia	LOTUS Database	35616633
Momordica charantia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pelargonium endlicherianum	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Polygonum minus	KNApSAcK Database	22123792
Salmonella enterica	LOTUS Database	35616633
Scorzonera laciniata	LOTUS Database	35616633
Solanum tuberosum	KNApSAcK Database	22123792
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Tanacetum longifolium	LOTUS Database	35616633
Tanacetum macrophyllum	KNApSAcK Database	22123792
Thymus capitatus	KNApSAcK Database	22123792
Velella velella	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Zingiber officinale	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:16125 )
fatty alcohol 16:0 (CHEBI:16125 )
Fatty alcohols (C00823 )
Fatty alcohols (LMFA05000061 )
a small molecule (CPD-348 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	49.3 °C	Not Available
Boiling Point	179.00 to 181.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.3e-05 mg/mL at 25 °C	Not Available
LogP	6.952 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	0.00018 g/L	ALOGPS
logP	7.17	ALOGPS
logP	6.14	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.35 m³·mol⁻¹	ChemAxon
Polarizability	34.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0003424

DrugBank ID

DB09494

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cetyl_Alcohol

METLIN ID

6927

PubChem Compound

2682

PDB ID

Not Available

ChEBI ID

16125

Good Scents ID

rw1026181

References

General References

Rizzo WB, Craft DA: Sjogren-Larsson syndrome: accumulation of free fatty alcohols in cultured fibroblasts and plasma. J Lipid Res. 2000 Jul;41(7):1077-81. [PubMed:10884288 ]
Hargrove JL, Greenspan P, Hartle DK: Nutritional significance and metabolism of very long chain fatty alcohols and acids from dietary waxes. Exp Biol Med (Maywood). 2004 Mar;229(3):215-26. [PubMed:14988513 ]
Keeling CI, Slessor KN, Higo HA, Winston ML: New components of the honey bee (Apis mellifera L.) queen retinue pheromone. Proc Natl Acad Sci U S A. 2003 Apr 15;100(8):4486-91. doi: 10.1073/pnas.0836984100. Epub 2003 Apr 3. [PubMed:12676987 ]
Kuenen LP, McElfresh JS, Millar JG: Identification of critical secondary components of the sex pheromone of the navel orangeworm (Lepidoptera: Pyralidae). J Econ Entomol. 2010 Apr;103(2):314-30. doi: 10.1603/ec09177. [PubMed:20429444 ]

Showing NP-Card for 1-Hexadecanol (NP0001100)

MOL for NP0001100 (1-Hexadecanol)

3D MOL for NP0001100 (1-Hexadecanol)

3D SDF for NP0001100 (1-Hexadecanol)

3D-SDF for NP0001100 (1-Hexadecanol)

PDB for NP0001100 (1-Hexadecanol)

3D PDB for NP0001100 (1-Hexadecanol)

SMILES for NP0001100 (1-Hexadecanol)

INCHI for NP0001100 (1-Hexadecanol)

Structure for NP0001100 (1-Hexadecanol)

3D Structure for NP0001100 (1-Hexadecanol)