Showing Compound (E)-2-Octen-1-ol (FDB003346)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2019-11-26 02:59:00 UTC

Primary ID

FDB003346

Secondary Accession Numbers

FDB021757

Chemical Information

FooDB Name

(E)-2-Octen-1-ol

Description

(E)-2-Octen-1-ol 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. Thus, (e)-2-octen-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (E)-2-Octen-1-ol.

CAS Number

18409-17-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2E)-2-Octen-1-ol	HMDB
(E)-2-Octen-1-ol	biospider
(e)-2-Octenol	HMDB
(E)-2-octenol	biospider
(e)-Oct-2-en-1-ol	HMDB
(E)-Oct-2-en-1-ol	biospider
(e)-Oct-2-enol	HMDB
(E)-oct-2-enol	biospider
2-(e)-Octen-1-ol	HMDB
2-(E)-Octen-1-ol	biospider

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.18 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.38	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	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	5	ChemAxon
Refractivity	41.5 m³·mol⁻¹	ChemAxon
Polarizability	16.26 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

Chemical Formula

C8H16O

IUPAC name

(2Z)-oct-2-en-1-ol

InChI Identifier

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

InChI Key

AYQPVPFZWIQERS-SREVYHEPSA-N

Isomeric SMILES

CCCCC\C=C/CO

Average Molecular Weight

128.212

Monoisotopic Molecular Weight

128.120115134

Classification

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

Fatty alcohols (LMFA05000126 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

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	Bp11 87-89°	DFC
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	C 74.94%; H 12.58%; O 12.48%	DFC
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	(E)-2-Octen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0adl-9000000000-0624d6d06e3636f100b9	Spectrum
Predicted GC-MS	(E)-2-Octen-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ic-9500000000-605c89e428d43c382084	Spectrum
Predicted GC-MS	(E)-2-Octen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(E)-2-Octen-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-1900000000-fedce33772cacafa9e22	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-e960b9c9d9a0c93b827b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-4713a4951d9f54daca75	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-dbeb18da728a3c1ef0a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-5900000000-13b1fdd52e2a4f967978	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9100000000-fd3f4f266369266ecd10	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-76b8858c6edb36ce1ab8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-136a27294f3061384909	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-9c5c370b53b6397f22ad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-e8448bc978ba2df6edde	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-72ac0eea5f1c0c1481a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ldi-9000000000-6bc0019ad0e97cea8e78	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5318599

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

BSM88-S:CWC70-W

EAFUS ID

2770

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

18409-17-1

GoodScent ID

rw1048181

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

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Flavor	Citations
citrus	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
soap	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0