NP-MRD: Showing NP-Card for Hexadecyl acetate (NP0006776)

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Record Information

Version

2.0

Created at

2020-12-09 03:42:32 UTC

Updated at

2021-08-19 23:59:41 UTC

NP-MRD ID

NP0006776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hexadecyl acetate

Provided By

NPAtlas

Description

Hexadecyl acetate, also known as 1-acetoxyhexadecane or cetyl acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Hexadecyl acetate is found in Flavobacterium, Glycyrrhiza glabra, Hemileuca electra, Lophyra flexuosa, Mangifera indica, Sesamia grisescens and Solanum stuckertii. Hexadecyl acetate was first documented in 2008 (PMID: 18649103). Based on a literature review a small amount of articles have been published on Hexadecyl acetate (PMID: 18657559) (PMID: 19579045) (PMID: 21573864).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 56 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118353D          

 56 55  0  0  0  0            999 V2000
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    2.1955    1.4906    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.2346    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.1963    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    2.5769    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.7811    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.4530    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.6710    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.0424    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.7122    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.4435    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.2517    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.1341   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.8947    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.3425   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.8981   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.3727    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.0256   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6807    0.1201    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052   -0.6083   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -1.6450    0.5611 H   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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3

> <INCHI_KEY>
LSTDYDRCKUBPDI-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.484

> <EXACT_MASS>
284.271530399

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70165154121493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl acetate

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
6.581271336333334

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
86.49839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexadecanol, acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    7.6074   -2.3430   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -0.9016   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.7141   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.7105   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    0.7917   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.2039   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    2.2500    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    1.2987    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.5088    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.6092    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.6682    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    0.3813    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    1.1972    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    0.7259   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.7056   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -1.0105   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -0.8040   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7441   -0.9911   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8690   -0.7766   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9450   -1.3456   -2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -2.9478   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -2.4556   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229   -2.6742   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -0.2412   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -0.6282   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -0.9690   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.3758   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    0.9933    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    1.4369   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.5851   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.0616    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    2.9417   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.5152    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.0037   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.2768    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    1.4906    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.2346    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.1963    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    2.5769    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.7811    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.4530    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.6710    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.0424    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.7122    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.4435    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.2517    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.1341   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.8947    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.3425   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.8981   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.3727    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.0256   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6807    0.1201    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052   -0.6083   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -1.6450    0.5611 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
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.607  -2.343  -1.724  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.387  -0.902  -1.318  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.907  -0.714  -1.068  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.594   0.711  -0.654  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.098   0.792  -0.431  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.720   2.204  -0.011  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.242   2.250   0.201  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.764   1.299   1.267  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.216   1.509   1.323  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.366   0.609   2.353  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.792   0.668   2.642  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.842   0.381   1.670  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.014   1.197   0.460  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.235   0.726  -0.358  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.088  -0.706  -0.802  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.362  -1.010  -1.614  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.437  -0.804  -0.691  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.744  -0.991  -1.087  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.869  -0.777  -0.126  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.945  -1.346  -2.278  0.00  0.00           O+0
HETATM   21  H   UNK     0       6.820  -2.948  -1.249  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.534  -2.456  -2.825  0.00  0.00           H+0
HETATM   23  H   UNK     0       8.623  -2.674  -1.389  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.701  -0.241  -2.148  0.00  0.00           H+0
HETATM   25  H   UNK     0       8.000  -0.628  -0.443  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.369  -0.969  -1.999  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.556  -1.376  -0.259  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.117   0.993   0.275  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.899   1.437  -1.437  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.529   0.585  -1.358  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.793   0.062   0.323  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.973   2.942  -0.795  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.265   2.515   0.900  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.707   2.004  -0.728  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.982   3.277   0.542  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.196   1.491   2.259  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.868   0.235   0.973  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.063   1.196   0.272  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.070   2.577   1.474  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.271   0.781   3.290  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.083  -0.453   2.078  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.047   1.671   3.158  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.959  -0.042   3.539  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.796  -0.712   1.376  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.835   0.444   2.239  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.248   2.252   0.716  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.160   1.134  -0.229  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.099   0.895   0.285  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.352   1.343  -1.258  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.178  -0.898  -1.365  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.149  -1.373   0.097  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.342  -2.026  -2.017  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.381  -0.254  -2.426  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.681   0.120   0.502  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.805  -0.608  -0.687  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.939  -1.645   0.561  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3   24   25                                             
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   32   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   54   55   56                                             
CONECT   20   18                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
    7.6074   -2.3430   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -0.9016   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069   -0.7141   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.7105   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    0.7917   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    2.2039   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    2.2500    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    1.2987    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.5088    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.6092    2.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    0.6682    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419    0.3813    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    1.1972    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    0.7259   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.7056   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -1.0105   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368   -0.8040   -0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7441   -0.9911   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8690   -0.7766   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9450   -1.3456   -2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -2.9478   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -2.4556   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229   -2.6742   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -0.2412   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -0.6282   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -0.9690   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -1.3758   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167    0.9933    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    1.4369   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.5851   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.0616    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    2.9417   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    2.5152    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    2.0037   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.2768    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    1.4906    2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.2346    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    1.1963    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    2.5769    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.7811    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.4530    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    1.6710    3.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.0424    3.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.7122    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.4435    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.2517    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605    1.1341   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.8947    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.3425   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.8981   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.3727    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.0256   -2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.2537   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6807    0.1201    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8052   -0.6083   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9388   -1.6450    0.5611 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
 17 18  1  0
 18 19  1  0
 18 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Acetoxyhexadecane	ChEBI
1-Hexadecanol, acetate	ChEBI
Cetyl acetate	ChEBI
N-Hexadecyl ethanoate	ChEBI
1-Hexadecanol, acetic acid	Generator
Cetyl acetic acid	Generator
N-Hexadecyl ethanoic acid	Generator
Hexadecyl acetic acid	Generator
Palmityl acetic acid	Generator

Chemical Formula

C₁₈H₃₆O₂

Average Mass

284.4840 Da

Monoisotopic Mass

284.27153 Da

IUPAC Name

hexadecyl acetate

Traditional Name

1-hexadecanol, acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3

InChI Key

LSTDYDRCKUBPDI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Flavobacterium	NPAtlas	17191983
Glycyrrhiza glabra	LOTUS Database	35616633
Hemileuca electra	LOTUS Database	35616633
Lophyra flexuosa	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Sesamia grisescens	LOTUS Database	35616633
Solanum stuckertii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010379 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	322.00 to 323.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0037 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.740	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	8.08	ALOGPS
logP	6.58	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.5 m³·mol⁻¹	ChemAxon
Polarizability	37.7 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

NPAtlas ID

NPA005701

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12393

PDB ID

Not Available

ChEBI ID

146185

Good Scents ID

rw1015001

References

General References

McElfresh JS, Millar JG: Sex pheromone of the saturniid moth, Hemileuca burnsi, from the western Mojave Desert of California. J Chem Ecol. 2008 Sep;34(9):1115-24. doi: 10.1007/s10886-008-9521-4. Epub 2008 Jul 23. [PubMed:18649103 ]
Zhang JX, Liu YJ, Zhang JH, Sun L: Dual role of preputial gland secretion and its major components in sex recognition of mice. Physiol Behav. 2008 Oct 20;95(3):388-94. doi: 10.1016/j.physbeh.2008.07.002. Epub 2008 Jul 8. [PubMed:18657559 ]
Xiao Y, Zhang J, Li S: A two-component female-produced pheromone of the spider Pholcus beijingensis. J Chem Ecol. 2009 Jul;35(7):769-78. doi: 10.1007/s10886-009-9660-2. Epub 2009 Jul 7. [PubMed:19579045 ]
El-Sayed AM, Mitchell VJ, Manning LA, Suckling DM: New sex pheromone blend for the lightbrown apple moth, Epiphyas postvittana. J Chem Ecol. 2011 Jun;37(6):640-6. doi: 10.1007/s10886-011-9964-x. Epub 2011 May 15. [PubMed:21573864 ]

Showing NP-Card for Hexadecyl acetate (NP0006776)

MOL for NP0006776 (Hexadecyl acetate)

3D MOL for NP0006776 (Hexadecyl acetate)

3D SDF for NP0006776 (Hexadecyl acetate)

3D-SDF for NP0006776 (Hexadecyl acetate)

PDB for NP0006776 (Hexadecyl acetate)

3D PDB for NP0006776 (Hexadecyl acetate)

SMILES for NP0006776 (Hexadecyl acetate)

INCHI for NP0006776 (Hexadecyl acetate)

Structure for NP0006776 (Hexadecyl acetate)

3D Structure for NP0006776 (Hexadecyl acetate)