Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:16 UTC
Update Date2024-09-29 03:49:30 UTC
Metabolite IDMMDBc0033430
Metabolite Identification
Common NameHexyl acetate
DescriptionHexyl acetate, also known as N-hexyl ethanoate or hexyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). The acetate ester of hexan-1-ol. Hexyl acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexyl acetate is a sweet, apple, and banana tasting compound. Hexyl acetate is found, on average, in the highest concentration within highbush blueberries. Hexyl acetate has also been detected, but not quantified, in several different foods, such as alcoholic beverages, pears, oats, roman camomiles, and sweet cherries. This could make hexyl acetate a potential biomarker for the consumption of these foods.
Structure
Synonyms
ValueSource
N-Hexyl ethanoateChEBI
N-Hexyl ethanoic acidGenerator
Hexyl acetic acidGenerator
1-Hexyl acetateHMDB
1-Octanamine, hydrochlorideHMDB
Acetate C6HMDB
Acetic acid N-hexyl esterHMDB
Acetic acid, hexyl esterHMDB
FEMA 2565HMDB
Hexyl alcohol, acetateHMDB
Hexyl ester OF acetic acidHMDB
Hexyl ethanoateHMDB
Methylamyl acetateHMDB
N-Hexyl acetateHMDB
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Namehexyl acetate
Traditional Namehexyl acetate
CAS Registry Number142-92-7
SMILES
CCCCCCOC(C)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChI KeyAOGQPLXWSUTHQB-UHFFFAOYSA-N