Showing Compound 3-Penten-2-one (FDB008241)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:59 UTC

Update date

2019-11-26 03:02:20 UTC

Primary ID

FDB008241

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Penten-2-one

Description

Flavouring ingredient. Found in roasted peanuts, roasted filbert, cranberry, bilberry, coca, tea and other foods Methyl propenyl ketone is a volatile organic compound. Methyl propenyl ketone is occasionally found as a volatile component of normal human biofluids. It is found as a volatile in the hawthorn fruit upon ripening, and also is part of the scent components of the urine of some animals. (PMID: 5556886, 16770722, 15739361, 914932)

CAS Number

625-33-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3E)-3-Penten-2-one	biospider
(3E)-pent-3-en-2-one	biospider
(E)-3-Penten-2-one	biospider
2-Oxo-3-pentene	biospider
3-Penten-2-one (methyl vinyl ketone)	HMDB
3-Penten-2-one (trans)	biospider
3-penten-2-one, (3E)-	biospider
3-Penten-2-one, (E)-	biospider
3-Pentene-2-one	biospider
Ethylidene acetone	biospider

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	32.2 g/L	ALOGPS
logP	1.48	ALOGPS
logP	1.25	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	19.86	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.52 m³·mol⁻¹	ChemAxon
Polarizability	9.51 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

C5H8O

IUPAC name

(3Z)-pent-3-en-2-one

InChI Identifier

InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3-

InChI Key

LABTWGUMFABVFG-ARJAWSKDSA-N

Isomeric SMILES

C\C=C/C(C)=O

Average Molecular Weight

84.1164

Monoisotopic Molecular Weight

84.057514878

Classification

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Boiling Pt : 122.5 oC
Charge	Not Available
Density	Not Available
Experimental logP	0.52	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.39%; H 9.59%; O 19.02%	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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00kf-9000000000-9846367d6d2a4fccf15a	2015-03-01	View Spectrum

MS/MS

Not Available

NMR

Type	Description		View

External Links

ChemSpider ID

553493

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

637920

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01184

CRC / DFC (Dictionary of Food Compounds) ID

DDV81-Z:DDV81-Z

EAFUS ID

2909

Dr. Duke ID

PENT-3-EN-2-ONE

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

rw1009161

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
acetone	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy	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.
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.