Showing Compound 1-Hexadecenol (FDB007886)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:49 UTC

Update date

2019-11-26 03:01:52 UTC

Primary ID

FDB007886

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Hexadecenol

Description

1-hexadecenol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 1-hexadecenol is considered to be a fatty alcohol lipid molecule. 1-hexadecenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-hexadecenol can be found in garden onion, which makes 1-hexadecenol a potential biomarker for the consumption of this food product.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(11Z)-11-Hexadecen-1-ol	biospider
(Z)-11-Hexadecen-1-ol	biospider
(Z)-Hexadec-11-en-1-ol	biospider
11-Hexadecen-1-ol, (11Z)-	biospider
11-Hexadecen-1-ol, (Z)-	biospider
11-hexadecenol, Z	biospider
cis-11-Hexadecen-1-ol	biospider
hexadecan-11Z-en-1-ol	biospider
Virelure	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	6.69	ALOGPS
logP	5.78	ChemAxon
logS	-6.3	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	13	ChemAxon
Refractivity	78.46 m³·mol⁻¹	ChemAxon
Polarizability	32.96 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

C16H32O

IUPAC name

(11Z)-hexadec-11-en-1-ol

InChI Identifier

InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-

InChI Key

RHVMNRHQWXIJIS-WAYWQWQTSA-N

Isomeric SMILES

CCCC\C=C/CCCCCCCCCCO

Average Molecular Weight

240.4247

Monoisotopic Molecular Weight

240.245315646

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

Fatty alcohols (LMFA05000056 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Urine

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Hexadecenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01rw-5910000000-a9a92c7572d9f2fa39b6	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0190000000-b5f6f4db51cec4d364c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-7790000000-1d15e39ef3eac258f1e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9600000000-712d5c57a40cd75af063	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-7ca453612a4221f06aed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-f6a4e7702116ede334f7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9740000000-171208fcc80d280abcd6	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5283305

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

HEXADECEN-1-OL

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

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

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

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 1-Hexadecenol (FDB007886)

Structure for FDB007886 (1-Hexadecenol)