NP-MRD: Showing NP-Card for Octanol (NP0000037)

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Record Information

Version

1.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-10-07 20:40:10 UTC

NP-MRD ID

NP0000037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Octanol

Description

1-Octanol, also known as octan-1-ol, is the organic compound with the molecular formula CH3(CH2)7OH. It is a fatty alcohol. Many other isomers are also known generically as octanols. Octanol is mainly produced industrially by the oligomerization of ethylene using triethylaluminium followed by oxidation of the alkylaluminium products. This route is known as the Ziegler alcohol synthesis. Octanol also occurs naturally in the form of esters in some essential oils. Octanol and water are immiscible. The distribution of a compound between water and octanol is used to calculate the partition coefficient (logP) of that molecule. Water/octanol partitioning is a good approximation of the partitioning between the cytosol and lipid membranes of living systems. Octanol is a colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. It is also one of many compounds derived from tobacco and tobacco smoke and shown to increase the permeability of the membranes of human lung fibroblasts (PMID 7466833 ).

Structure

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


  Mrv1652306242117433D          

 27 26  0  0  0  0            999 V2000
    4.1434   -0.0854   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -0.5760   -0.4648 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9744    0.3205    0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109   -0.0325    0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014    0.0840   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6482   -0.2509   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3863    0.6594    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8705    0.3041    0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9949   -1.0048    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -0.1757   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.9954   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.6384    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.6289   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.5240   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.3564    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.2156    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.7589    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9993    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    1.1516   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -0.5701   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -1.3060   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -0.0559   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.5071    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.7019    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    0.4245   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170    1.0178    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.6493    0.1217 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
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END


  Mrv1652306242117433D          

 27 26  0  0  0  0            999 V2000
    4.1434   -0.0854   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -0.5760   -0.4648 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9744    0.3205    0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5109   -0.0325    0.6661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2014    0.0840   -0.6505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6482   -0.2509   -0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3863    0.6594    0.3657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8705    0.3041    0.4122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9949   -1.0048    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -0.1757   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.9954   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.6384    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.6289   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.5240   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    1.3564    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.2156    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    0.7589    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9993    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    1.1516   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -0.5701   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -1.3060   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -0.0559   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.5071    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.7019    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    0.4245   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170    1.0178    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -1.6493    0.1217 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
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([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/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <INCHI_KEY>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.421263215803002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-1-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5835966059999995

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821992357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096605422

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanol

> <JCHEM_VEBER_RULE>
1

$$$$

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       4.143  -0.085  -0.500  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.693  -0.576  -0.465  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.974   0.321   0.509  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.511  -0.033   0.666  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.201   0.084  -0.651  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.648  -0.251  -0.587  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.386   0.659   0.366  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.870   0.304   0.412  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.995  -1.005   0.841  0.00  0.00           O+0
HETATM   10  H   UNK     0       4.546  -0.176  -1.540  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.170   0.995  -0.251  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.774  -0.638   0.229  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.734  -1.629  -0.110  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.317  -0.524  -1.491  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.075   1.356   0.180  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.491   0.216   1.486  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.078   0.759   1.346  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.347  -0.999   1.141  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.126   1.152  -1.004  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.285  -0.570  -1.410  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.856  -1.306  -0.339  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.074  -0.056  -1.612  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.925   0.507   1.379  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.244   1.702   0.030  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.300   0.425  -0.603  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.417   1.018   1.061  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.098  -1.649   0.122  0.00  0.00           H+0
CONECT    1    2   10   11   12                                             
CONECT    2    1    3   13   14                                             
CONECT    3    2    4   15   16                                             
CONECT    4    3    5   17   18                                             
CONECT    5    4    6   19   20                                             
CONECT    6    5    7   21   22                                             
CONECT    7    6    8   23   24                                             
CONECT    8    7    9   25   26                                             
CONECT    9    8   27                                                       
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
1-Hydroxyoctane	ChEBI
1-Octanol	ChEBI
1-Oktanol	ChEBI
Capryl alcohol	ChEBI
Caprylic alcohol	ChEBI
N-Heptyl carbinol	ChEBI
N-Octan-1-ol	ChEBI
Primary octyl alcohol	ChEBI
2-Capryl alcohol	HMDB
2-Octanol	HMDB
2-Octanol ~99%	HMDB
Alcohol C-8	HMDB
Alfol 8	HMDB
DL-2-Octanol	HMDB
Dytol m-83	HMDB
Emery 3322	HMDB
Emery 3324	HMDB
Epal 8	HMDB
Heptyl carbinol	HMDB
Hexyl methyl carbinol	HMDB
Lorol 20	HMDB
Lorol C8	HMDB
N-Octanol	HMDB
N-Octyl alcohol	HMDB
N-Octyl-alcohol	HMDB
Octan-1-ol	HMDB
Octan-2-ol	HMDB
Octan-2-ol 98+ %	HMDB
Octilin	HMDB
Octyl alcohol	HMDB
Octyl alcohol normal-primary	HMDB
Octyl-alcohol	HMDB
Prim-N-octyl alcohol	HMDB
Sipol L8	HMDB
1 Octanol	HMDB
N Octanol	HMDB
Alcohol, N-octyl	HMDB
N Octyl alcohol	HMDB

Chemical Formula

C₈H₁₈O

Average Mass

130.2279 Da

Monoisotopic Mass

130.13577 Da

IUPAC Name

octan-1-ol

Traditional Name

octanol

CAS Registry Number

111-87-5

SMILES

[H]OC([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/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChI Key

KBPLFHHGFOOTCA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, 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

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
Allium grayi	LOTUS Database	35616633
Alpinia latilabris	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum foeniculum	Plant	KNApSAcK
Anethum graveolens	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anser anser	FooDB	FooDB
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	KNApSAcK Database	22123792
Aspalathus linearis	LOTUS Database	35616633
Aster scaber	LOTUS Database	35616633
Atalantia buxifolia	LOTUS Database	35616633
Avena sativa	LOTUS Database	35616633
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Averrhoa carambola	LOTUS Database	35616633
Bellis perennis	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Boswellia sacra	LOTUS Database	35616633
Brassica oleracea var. gongylodes	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Bubalus bubalis	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Capillipedium parviflorum	KNApSAcK Database	22123792
Capra aegagrus hircus	FooDB	FooDB
Castanopsis cuspidata	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Cichorium endivia	LOTUS Database	35616633
Citrullus lanatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus aurantiifolia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus aurantium	LOTUS Database	35616633
Citrus iyo	LOTUS Database	35616633
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus reticulata	KNApSAcK Database	22123792
Citrus sinensis	LOTUS Database	35616633
Citrus sinensis L.	KNApSAcK Database	22123792
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Coriandrum sativum	LOTUS Database	35616633
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis sativus L.	FooDB	Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
Daphne odora	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Elettaria cardamomum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Equus caballus	FooDB	FooDB
Erica manipuliflora	LOTUS Database	35616633
Eruca vesicaria subsp. Sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Eupatorium cannabinum	LOTUS Database	35616633
Festuca rubra	LOTUS Database	35616633
Foeniculum vulgare	KNApSAcK Database	22123792
Gallus gallus	FooDB	FooDB
Glehnia littoralis	LOTUS Database	35616633
Glycine max	FooDB	10995351
Hamamelis virginiana	LOTUS Database	35616633
Heracleum antasiaticum	LOTUS Database	35616633
Heracleum persicum	LOTUS Database	35616633
Ilex paraguariensis	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Lentinus edodes	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Mandragora autumnalis	KNApSAcK Database	22123792
Mandragora officinarum	LOTUS Database	35616633
Medicago sativa	KNApSAcK Database	22123792
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Numida meleagris	FooDB	FooDB
Ocimum basilicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ocimum gratissimum	LOTUS Database	35616633
Odocoileus	FooDB	FooDB
Oecophylla smaragdina	LOTUS Database	35616633
Ophrys fusca	KNApSAcK Database	22123792
Ophrys lutea	KNApSAcK Database	22123792
Ophrys x splendida	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633
Origanum cordifolium	LOTUS Database	35616633
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Panax quinquefolium	KNApSAcK Database	22123792
Panax quinquefolius	Plant	KNApSAcK
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pectis elongata	LOTUS Database	35616633
Pelargonium endlicherianum	LOTUS Database	35616633
Persea americana	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Pimenta dioica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pimenta racemosa	LOTUS Database	35616633
Platostoma africanum	LOTUS Database	35616633
Pleurotus ostreatus	LOTUS Database	35616633
Plumeria rubra	LOTUS Database	35616633
Polygala senega	LOTUS Database	35616633
Prunus avium	KNApSAcK Database	22123792
Prunus dulcis	LOTUS Database	35616633
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pyrus communis	FooDB	Christian Chervin, Jim Speirs, Brian Loveys, Brian D Patterson. Influence of low oxygen storage o...
Pyrus pyrifolia	FooDB	Gary R. Takeoka, Ron G. Buttery, and Robert A. Flath. Volatile Constituents of Asian Pear (Pyrus ...
Rhodiola crenulata	LOTUS Database	35616633
Rhodiola rosea	Plant	KNApSAcK
Rhodiola rosea L.	KNApSAcK Database	22123792
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Santalum album	KNApSAcK Database	22123792
Saposhnikovia divaricata	KNApSAcK Database	22123792
Satureja montana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Senegalia berlandieri	LOTUS Database	35616633
Sideritis athoa	LOTUS Database	35616633
Sideritis romana	LOTUS Database	35616633
Sideritis tragoriganum	LOTUS Database	35616633
Solanum stuckertii	LOTUS Database	35616633
Spondias mombin	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Tagetes minuta	LOTUS Database	35616633
Tamarindus indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Taxus canadensis	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Thymus eriocalyx	KNApSAcK Database	22123792
Thymus longicaulis	LOTUS Database	35616633
Thymus X-porlock	KNApSAcK Database	22123792
Thymus zygioides	LOTUS Database	35616633
Tipuana tipu	KNApSAcK Database	22123792
Tordylium apulum	LOTUS Database	35616633
Tricholoma matsutake	LOTUS Database	35616633
Triticum aestivum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium corymbosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium macrocarpon	LOTUS Database	35616633
Vasconcellea x heilbornii	LOTUS Database	35616633
Vigna radiata	FooDB	10995351
Vitis rotundifolia	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zanthoxylum simulans	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber mioga	LOTUS Database	35616633
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Species Where Detected

Species Name	Source	Reference
Lentinus edodes Sing.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:16188 )
octanol (CHEBI:16188 )
Fatty alcohols (LMFA05000130 )
a small molecule (OCTANOL )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-15.5 °C	https://en.wikipedia.org/wiki/1-Octanol
Boiling Point	195 °C	https://en.wikipedia.org/wiki/1-Octanol
Water Solubility	0.54 mg/mL	https://en.wikipedia.org/wiki/1-Octanol
LogP	3.00	Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	3.21	ALOGPS
logP	2.58	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	40.54 m³·mol⁻¹	ChemAxon
Polarizability	17.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0001183

DrugBank ID

DB12452

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Octanol

METLIN ID

6063

PubChem Compound

957

PDB ID

Not Available

ChEBI ID

16188

Good Scents ID

rw1021071

References

General References

Fujioka H, Murase K, Inoue T, Ishimaru Y, Akamune A, Yamamoto Y, Ikezoe J: A method for estimating the integral of the input function for the quantification of cerebral blood flow with 123I-IMP using one-point arterial blood sampling. Nucl Med Commun. 1998 Jun;19(6):561-6. [PubMed:10234660 ]
Tuntland T, Odinecs A, Pereira CM, Nosbisch C, Unadkat JD: In vitro models to predict the in vivo mechanism, rate, and extent of placental transfer of dideoxynucleoside drugs against human immunodeficiency virus. Am J Obstet Gynecol. 1999 Jan;180(1 Pt 1):198-206. [PubMed:9914604 ]
Okazawa H, Yonekura Y, Fujibayashi Y, Nishizawa S, Magata Y, Ishizu K, Tanaka F, Tsuchida T, Tamaki N, Konishi J: Clinical application and quantitative evaluation of generator-produced copper-62-PTSM as a brain perfusion tracer for PET. J Nucl Med. 1994 Dec;35(12):1910-5. [PubMed:7989968 ]
Anderson BD, Raykar PV: Solute structure-permeability relationships in human stratum corneum. J Invest Dermatol. 1989 Aug;93(2):280-6. [PubMed:2754277 ]
Bunge AL, Cleek RL: A new method for estimating dermal absorption from chemical exposure: 2. Effect of molecular weight and octanol-water partitioning. Pharm Res. 1995 Jan;12(1):88-95. [PubMed:7724493 ]
Potts RO, Guy RH: Predicting skin permeability. Pharm Res. 1992 May;9(5):663-9. [PubMed:1608900 ]
Poulin P, Schoenlein K, Theil FP: Prediction of adipose tissue: plasma partition coefficients for structurally unrelated drugs. J Pharm Sci. 2001 Apr;90(4):436-47. [PubMed:11170034 ]
Southwell D, Barry BW: Penetration enhancers for human skin: mode of action of 2-pyrrolidone and dimethylformamide on partition and diffusion of model compounds water, n-alcohols, and caffeine. J Invest Dermatol. 1983 Jun;80(6):507-14. [PubMed:6854051 ]
Barry BW, Bennett SL: Effect of penetration enhancers on the permeation of mannitol, hydrocortisone and progesterone through human skin. J Pharm Pharmacol. 1987 Jul;39(7):535-46. [PubMed:2886623 ]
Fujioka H, Murase K, Inoue T, Ishimaru Y, Ebara H, Akamune A, Yamamoto Y, Mochizuki T, Ikezoe J: [Estimation of integral of input function for quantification of cerebral blood flow with N-isopropyl-p-[123I]iodoamphetamine using one-point venous blood sampling]. Kaku Igaku. 1999 Oct;36(8):801-7. [PubMed:10586540 ]
Ross1 JS, Shah JC: Reduction in skin permeation of N,N-diethyl-m-toluamide (DEET) by altering the skin/vehicle partition coefficient. J Control Release. 2000 Jul 3;67(2-3):211-21. [PubMed:10825555 ]
Hadgraft J, Goosen C, du Plessis J, Flynn G: Predicting the dermal absorption of thalidomide and its derivatives. Skin Pharmacol Appl Skin Physiol. 2003 Mar-Apr;16(2):123-9. [PubMed:12637788 ]
Al-Madhoun AS, Johnsamuel J, Barth RF, Tjarks W, Eriksson S: Evaluation of human thymidine kinase 1 substrates as new candidates for boron neutron capture therapy. Cancer Res. 2004 Sep 1;64(17):6280-6. [PubMed:15342416 ]
Shun-xing L, Nan-sheng D, Feng-ying Z: Effect of digestive site acidity and compatibility on the species, lipopily and bioavailability of iron, manganese and zinc in Prunus persica Batsch and Carthamus tinctorus. Bioorg Med Chem Lett. 2004 Jan 19;14(2):505-10. [PubMed:14698191 ]
Geyer H, Scheunert I, Korte F: Bioconcentration potential of organic environmental chemicals in humans. Regul Toxicol Pharmacol. 1986 Dec;6(4):313-47. [PubMed:3101145 ]
Lange Y, Ye J, Steck TL: Activation of membrane cholesterol by displacement from phospholipids. J Biol Chem. 2005 Oct 28;280(43):36126-31. Epub 2005 Aug 29. [PubMed:16129675 ]
Mantione KJ, Goumon Y, Esch T, Stefano GB: Morphine 6beta glucuronide: fortuitous morphine metabolite or preferred peripheral regulatory opiate? Med Sci Monit. 2005 May;11(5):MS43-46. Epub 2005 Apr 28. [PubMed:15874899 ]
Stafford RG, Mehta M, Kemppainen BW: Comparison of the partition coefficient and skin penetration of a marine algal toxin (lyngbyatoxin A). Food Chem Toxicol. 1992 Sep;30(9):795-801. [PubMed:1427518 ]
Makino K, Masuda Y, Gotoh S: [Measurement of regional cerebral blood flow using one-point arterial blood sampling and microsphere model with 123I-IMP: correction of one-point arterial sampling count by whole brain count ratio]. Kaku Igaku. 1998 Jul;35(6):405-12. [PubMed:9753919 ]
Zuo Y, Yeh JZ, Narahashi T: Octanol modulation of neuronal nicotinic acetylcholine receptor single channels. Alcohol Clin Exp Res. 2004 Nov;28(11):1648-56. [PubMed:15547451 ]
Thelestam M, Curvall M, Enzell CR: Effect of tobacco smoke compounds on the plasma membrane of cultured human lung fibroblasts. Toxicology. 1980;15(3):203-17. [PubMed:7466833 ]

Showing NP-Card for Octanol (NP0000037)

MOL for NP0000037 (Octanol)

3D MOL for NP0000037 (Octanol)

3D SDF for NP0000037 (Octanol)

3D-SDF for NP0000037 (Octanol)

PDB for NP0000037 (Octanol)

3D PDB for NP0000037 (Octanol)

SMILES for NP0000037 (Octanol)

INCHI for NP0000037 (Octanol)

Structure for NP0000037 (Octanol)

3D Structure for NP0000037 (Octanol)