Showing Compound 4-Pentenoic acid (FDB008235)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:59 UTC

Update date

2015-07-20 22:20:01 UTC

Primary ID

FDB008235

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Pentenoic acid

Description

4-Pentenoic acid, also known as 4-pentenoate or allyl acetic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on 4-Pentenoic acid.

CAS Number

591-80-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
3-Butene-1-carboxylic acid	HMDB
3-Vinylpropionate	Generator
3-Vinylpropionic acid	ChEBI
4-Penten-1-Oate	Generator
4-Penten-1-Oic acid	ChEBI
4-Pentenate	Generator
4-Pentenic acid	ChEBI
4-Pentenoate	Generator
4-Pentenoic acid	ChEBI
4-Pentenoic acid, potassium salt	MeSH

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	63.4 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.06	ChemAxon
logS	-0.2	ALOGPS
pKa (Strongest Acidic)	4.89	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	3	ChemAxon
Refractivity	26.52 m³·mol⁻¹	ChemAxon
Polarizability	10.34 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

C5H8O2

IUPAC name

pent-4-enoic acid

InChI Identifier

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)

InChI Key

HVAMZGADVCBITI-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CCC=C

Average Molecular Weight

100.1158

Monoisotopic Molecular Weight

100.0524295

Classification

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

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

pentenoic acid (CHEBI:35936 )
Unsaturated fatty acids (LMFA01030007 )

Ontology

Physiological effect

Health effect:

Health condition:

Schizophrenia

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp4 70-72°	DFC
Charge	Not Available
Density	d184 0.98	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.98%; H 8.05%; O 31.96%	DFC
Melting Point	Mp -22.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Pentenoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f96-9000000000-98b9cc05685722e324b1	Spectrum
Predicted GC-MS	4-Pentenoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05ic-9100000000-e6b999d6b4efc2e7fc66	Spectrum
Predicted GC-MS	4-Pentenoic acid, 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	splash10-0ue9-9600000000-5e2804320ad3cb15644d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9100000000-61f88ee9e349db6d5d5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6a2907da2fd0d7135953	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-3aa83ae262324f9d463d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-0a65fea009630d47f3bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-03b83288cbd11381a12c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9000000000-0dd140a743f97f58b9f9	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-9000000000-ca523d147b1f90805ea7	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-b455e7eaf49823bc80b2	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0536-9000000000-c181af77c4263caf8e7c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-b1d2cbcb3c9d4aedaf55	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-90ad2e576135b2a2b63a	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55085

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61138

Pubchem Substance ID

Not Available

ChEBI ID

35936

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31602

CRC / DFC (Dictionary of Food Compounds) ID

DDV52-R:DDV52-R

EAFUS ID

2905

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

rw1033581

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
cheese	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
parmesan	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ricotta	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
romano	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.