FComEx: 2-Methylpentan-3-one (PC000816)

Record Information

Version

1.0

Creation date

2015-10-09 22:32:54 UTC

Update date

2017-01-19 02:36:37 UTC

FoodComEx ID

PC000816

FoodDB Record

FDB007633

Chemical Information

Name

2-Methylpentan-3-one

Description

Isopropyl ethyl ketone (or ethyl isopropyl ketone) is a volatile organic compound. Isopropyl ethyl ketone is an aliphatic ketone used as a reagent in organic chemistry and as a solvent. Isopropyl ethyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143). 2-Methylpentan-3-one is found in corn.

CAS Number

565-69-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methyl-3-pentanal	HMDB
2-Methyl-3-pentanone	biospider
2-Methylpentan-3-one	biospider
3-Pentanone, 2-methyl-	biospider
4-Methyl-3-pentanone	biospider
Ethyl isopropyl ketone	biospider
Iso-C3H7COC2H5	HMDB
Isopropyl ethyl ketone	biospider

Chemical Formula

C6H12O

IUPAC name

2-methylpentan-3-one

InChI Identifier

InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3

InChI Key

HYTRYEXINDDXJK-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)C(C)C

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents