ContaminantDB: 4-Methyl-3-penten-2-one, 9CI

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (2)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:21:12 UTC

Update Date

2026-03-27 01:12:05 UTC

Accession Number

CHEM003850

Identification

Common Name

4-Methyl-3-penten-2-one, 9CI

Class

Small Molecule

Description

4-Methyl-3-penten-2-one, 9CI is found in herbs and spices. 4-Methyl-3-penten-2-one, 9CI is a flavouring ingredient. 4-Methyl-3-penten-2-one, 9CI is a constituent of Capsicum species, Osmanthus fragrans (sweet osmanthus) and other plants 4-methyl-3-penten-2-one, 9ci belongs to the family of Acryloyl Compounds. These are organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ester
Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

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

Synonyms

Value	Source
(CH3)2C=chc(=o)CH3	HMDB
1-Methylpent-2-en-4-one	HMDB
2,2-Dimethylvinyl methyl ketone	HMDB
2-Methyl-2-penten-4-one	HMDB
2-Methyl-2-pentenone-4	HMDB
2-Methyl-4-oxo-2-pentene	HMDB
3-Isohexen-2-one	HMDB
3-PENTEN,2-one,4-methyl mesityloxide	HMDB
4-Methyl-3-penten-2-ON	HMDB
4-Methyl-3-penten-2-one	HMDB
4-Methyl-3-penten-2-one (mesityl oxide)	HMDB
4-Methyl-3-pentene-2-one	HMDB
4-Methylpent-3-en-2-one	HMDB
4-Metil-3-penten-2-one	HMDB
FEMA 3368	HMDB
Isobutenyl methyl ketone	HMDB
Isopropylidene acetone	HMDB
Isopropylidene-acetone	HMDB
Isopropylideneacetone	HMDB
Mesityl oxide	HMDB
Mesityloxid	HMDB
Mesityloxyde	HMDB
Methyl 2,2-dimethylvinyl ketone	HMDB
Methyl 2-methyl-1-propenyl ketone	HMDB
Methyl isobutenyl ketone	HMDB
ossido Di mesitile	HMDB
Oxyde de mesityle	HMDB

Chemical Formula

C₆H₁₀O

Average Molecular Mass

98.143 g/mol

Monoisotopic Mass

98.073 g/mol

CAS Registry Number

141-79-7

IUPAC Name

4-methylpent-3-en-2-one

Traditional Name

mesityl oxide

SMILES

CC(C)=CC(C)=O

InChI Identifier

InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

InChI Key

SHOJXDKTYKFBRD-UHFFFAOYSA-N

Chemical Taxonomy

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

Oxygenated hydrocarbons (LMFA12000030 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-41.5 °C
Boiling Point	Not Available
Solubility	28.9 mg/mL at 20 °C

Predicted Properties

Property	Value	Source
Water Solubility	20.5 g/L	ALOGPS
logP	1.01	ALOGPS
logP	1.49	ChemAxon
logS	-0.68	ALOGPS
pKa (Strongest Acidic)	19.78	ChemAxon
pKa (Strongest Basic)	-4.3	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	30.8 m³·mol⁻¹	ChemAxon
Polarizability	11.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7i-9000000000-3661666f8de0c561e186	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7l-9000000000-3abe2bd4b3b37c4ed2cc	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7i-9000000000-3661666f8de0c561e186	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a7l-9000000000-3abe2bd4b3b37c4ed2cc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0536-9000000000-2812ff25d24931b41744	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9000000000-1cada987a9858a217a77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-9000000000-e609ed7c7875fbd22551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9000000000-fe1499144a8401242c76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-623d2802baf709699403	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-16572bb315d857e26b9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-9000000000-59b1a0eada94cc3c451e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-21c5ae8d52f2e0f4cd33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-eed82ff9c391c5362464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-9000000000-c60c0aab8dedee066bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-9000000000-87409e2f1170b30e777d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-6d052a8bde956f1f244e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9000000000-e4044459c1588578e40a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-053s-9000000000-6fe7e7a277af44176ff4	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031563

FooDB ID

FDB008178

Phenol Explorer ID

Not Available

KNApSAcK ID

C00051541

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8526

ChEBI ID

Not Available

PubChem Compound ID

8858

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

4-Methyl-3-penten-2-one, 9CI (CHEM003850)

Structure for CHEM003850: 4-Methyl-3-penten-2-one, 9CI