Showing Compound Ethyl 4-pentenoate (FDB008236)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:59 UTC

Update date

2018-05-28 23:17:30 UTC

Primary ID

FDB008236

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl 4-pentenoate

Description

Ethyl 4-pentenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 4-pentenoate.

CAS Number

1968-40-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Ethyl 4-pentenoic acid	Generator
4-Ethoxycarbonylbut-1-ene	HMDB
4-Pentenoic acid, ethyl ester	HMDB
Ethyl pent-4-en-1-Oate	HMDB
Ethyl pent-4-enoate	HMDB
Ethyl 4-pentenoate	biospider
Ethyl pent-4-en-1-oate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	8.86 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.57	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.03 m³·mol⁻¹	ChemAxon
Polarizability	14.51 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

C7H12O2

IUPAC name

ethyl pent-4-enoate

InChI Identifier

InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3

InChI Key

PTVSRINJXWDIKP-UHFFFAOYSA-N

Isomeric SMILES

CCOC(=O)CCC=C

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.60%; H 9.44%; O 24.97%	DFC
Melting Point	Not Available
Boiling Point	Bp 144-146°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ethyl 4-pentenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0563-9000000000-a1dd75bcf39ede9cb2b7	Spectrum
Predicted GC-MS	Ethyl 4-pentenoate, 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	splash10-004i-5900000000-1272cfb2c52de00adf10	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003v-9200000000-0fc33bc73e8189e841dc	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a0ed30457848fe6fcf54	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-9800000000-318b7f3f83d217f5c41d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-9200000000-eb4d3b8aba8cb83c5686	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0537-9000000000-1d1398c18d85b64ec469	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9100000000-1d396280b9efef93e4c4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-531596cc235afefa1a5d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kaj-9000000000-d6a49791f763b87bd162	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053u-9000000000-caef5730a987a8e8f1d2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-fd86b8536c928c5702a8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-d407d56a74257ba50d01	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

67356

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

74786

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31603

CRC / DFC (Dictionary of Food Compounds) ID

DDV52-R:DDV53-S

EAFUS ID

1294

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

rw1023051

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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