Showing Compound Oleyl alcohol (FDB000802)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:43 UTC

Update date

2019-11-26 02:55:26 UTC

Primary ID

FDB000802

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oleyl alcohol

Description

Oleyl alcohol 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. Thus, oleyl alcohol is considered to be a fatty alcohol lipid molecule. Oleyl alcohol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

143-28-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
( Z)-9-Octadecenol	HMDB
(9Z)-9-Octadecen-1-ol	HMDB
(9Z)-Octadec-9-en-1-ol	biospider
(Z)-9-Octadecen-1-ol	HMDB
(Z)-9-Octadecenol	biospider
(Z)-Octadec-9-enol	biospider
9(Z)-Octadecen-1-ol	HMDB
9-Octadecen-1-ol	biospider
Adol 34	biospider
Adol 80	biospider

Showing 1 to 10 of 65 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.7e-05 g/L	ALOGPS
logP	7.91	ALOGPS
logP	6.67	ChemAxon
logS	-6.8	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	15	ChemAxon
Refractivity	87.67 m³·mol⁻¹	ChemAxon
Polarizability	37.66 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

Chemical Formula

C18H36O

IUPAC name

(9E)-octadec-9-en-1-ol

InChI Identifier

InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+

InChI Key

ALSTYHKOOCGGFT-MDZDMXLPSA-N

Isomeric SMILES

CCCCCCCC\C=C\CCCCCCCCO

Average Molecular Weight

268.4778

Monoisotopic Molecular Weight

268.276615774

Classification

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

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 205-210°	DFC
Charge	Not Available
Density	d204 0.85	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 80.53%; H 13.51%; O 5.96%	DFC
Melting Point	6.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Oleyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gc9-9840000000-5d10c2f4696dd1b69437	Spectrum
Predicted GC-MS	Oleyl alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9431000000-c3888097425e557a6b65	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0090000000-a320ac11b55d3ba63470	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-5790000000-4963054630bc4c6a6322	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9820000000-3a9c1382b711967474b7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-59da0ad6ca8c56359d7a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-50d83744634f5d4b8417	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-009g-9750000000-15ed7bd2a8c7fd3186fc	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4519153

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5367665

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29632

CRC / DFC (Dictionary of Food Compounds) ID

CPM76-D:BHV54-Z

EAFUS ID

2805

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1270841

SuperScent ID

Not Available

Wikipedia ID

Oleyl_alcohol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
animal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference