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
Molecular FormulaC8H16O2
Average Mass144.21140
Monoisotopic Mass144.11503
IUPAC Namehexyl acetate
Traditional NameHexyl acetate
CAS Registry Number142-92-7
SMILESCCCCCCOC(C)=O
InChI IdentifierInChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChI KeyAOGQPLXWSUTHQB-UHFFFAOYSA-N
CHEBI IDCHEBI:87510
HMDB IDHMDB0029980
StateNot Available
Water Solubility4.52e-01 g/l
logP3.02
logS-2.50
pKa (Strongest Acidic)Not Available
pKa (Strongest Basic)-6.99
Hydrogen Acceptor Count1
Hydrogen Donor Count0
Polar Surface Area26.3 Ų
Rotatable Bond Count6
Physiological Charge0
Formal Charge0
Refractivity40.49 m³·mol⁻¹
Polarizability17.58

We require the use of cookies for essential features like storing your previously submitted BASys2 queries. Rejecting the usage of cookies will result in certain features being disabled. By clicking ACCEPT or continuing to use the website you are agreeing to our use of cookies.

ACCEPT