FComEx: 2-Heptanone (PC000868)

Record Information

Version

1.0

Creation date

2015-10-09 22:33:08 UTC

Update date

2017-01-19 02:36:39 UTC

FoodComEx ID

PC000868

FoodDB Record

FDB008055

Chemical Information

Name

2-Heptanone

Description

2-Heptanone, also known as butylacetone or heptan-2-one, 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). 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless, water-like liquid with a blue-cheesy, banana-like, fruity or cinnamon odor. It has a cheesy, cocount-like taste. 2-Heptanone is an FDA-approved food additive and is also used as a perfuming agent or fragrance in cosmetics. 2-Heptanone can be added to baked goods, condiments and hard candy. 2-Heptanone occurs naturally in certain foods such as beer, white bread, butter, various cheeses and potato chips. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories.

CAS Number

110-43-0

Structure

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

Synonyms

Synonym	Source
1-Methylhexanal	biospider
2-Oxoheptane	biospider
Amyl methyl ketone	db_source
Butylacetone	biospider
FEMA 2544	db_source
Heptan-2-one	biospider
Ketone, methyl pentyl	biospider
Methyl amyl ketone	biospider
Methyl n-amyl ketone	biospider
Methyl n-pentyl ketone	biospider
Methyl pentyl ketone	db_source
Methyl-amyl-cetone	biospider
Methyl-n-amylketone	biospider
Methyl-n-pentyl ketone	biospider
N-amyl methyl ketone	biospider
N-pentyl methyl ketone	biospider
Pentyl methyl ketone	biospider

Chemical Formula

C7H14O

IUPAC name

heptan-2-one

InChI Identifier

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChI Key

CATSNJVOTSVZJV-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(C)=O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

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