Showing Compound 2-Octenoic acid (FDB022010)

Record Information

Version

1.0

Creation date

2011-09-21 00:06:56 UTC

Update date

2018-05-28 18:30:46 UTC

Primary ID

FDB022010

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Octenoic acid

Description

2-Octenoic acid, also known as 2-octenoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 2-Octenoic acid.

CAS Number

1577-96-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Z)-2-Octenoic acid	HMDB
2-Octenic acid	HMDB
2-Octenoate	Generator
2-Octenoic acid	HMDB
2-octenoic acid	hmdb
2Z-Octenoate	HMDB
2Z-octenoate	hmdb
2Z-Octenoic acid	HMDB
2Z-octenoic acid	hmdb
cis-2-Octenoic acid	HMDB

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	41.37 m³·mol⁻¹	ChemAxon
Polarizability	16.19 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

C8H14O2

IUPAC name

(2Z)-oct-2-enoic acid

InChI Identifier

InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

InChI Key

CWMPPVPFLSZGCY-VOTSOKGWSA-N

Isomeric SMILES

CCCCC\C=C\C(O)=O

Average Molecular Weight

142.1956

Monoisotopic Molecular Weight

142.099379692

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Unsaturated fatty acids (LMFA01030017 )

Ontology

No ontology term

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
GC-MS	(E)-2-Octenoic acid, non-derivatized, GC-MS Spectrum	splash10-0096-9000000000-801c8e0537a0c78cb64f	Spectrum
GC-MS	(E)-2-Octenoic acid, non-derivatized, GC-MS Spectrum	splash10-0096-9000000000-801c8e0537a0c78cb64f	Spectrum
Predicted GC-MS	(E)-2-Octenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054x-9100000000-685aa1c309f4024a258c	Spectrum
Predicted GC-MS	(E)-2-Octenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i3-9300000000-009fbcd018a04b967cd1	Spectrum
Predicted GC-MS	(E)-2-Octenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(E)-2-Octenoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-9200000000-ea14afb080f00f6db329	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0fk9-9000000000-e4e0cfcba513035e593d	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9000000000-ff984717b537e96ab368	2012-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1900000000-13db6226b25ca6e887e7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003v-9400000000-5c8132b1452fb86685a6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-d964983e7540bbe985ae	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-bdaae44d4773ffd6a29c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006y-3900000000-f923ee2d24c2c936a395	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052g-9100000000-3f6317b29935f491c0f3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9100000000-35fbf6036a26b499b040	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-a8d30352fd0b19afc3f0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-45f40a1dbaae13a04dae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dl-0900000000-e92c8d4ba859e2c18a1a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0596-0900000000-15af8a5dc0356cd2f4b0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-5f0acc9c148a535551fd	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

4445840

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5282713

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00392

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

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

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

No data available in table

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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

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Octenoic acid (FDB022010)

Structure for FDB022010 (2-Octenoic acid)