Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2019-11-26 03:15:31 UTC
Primary IDFDB017993
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctyl acetate
DescriptionPresent in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring. Octyl acetate is found in many foods, some of which are alcoholic beverages, milk and milk products, lemon, and fruits.
CAS Number112-14-1
Structure
Thumb
Synonyms
SynonymSource
1-Octanol acetatebiospider
1-Octyl acetatebiospider
2-Ethylhexyl acetatebiospider
Acetate C-8biospider
Acetic acid n-octyl esterbiospider
Acetic acid octyl esterbiospider
Acetic acid, octyl esterbiospider
Caprylyl acetatebiospider
FEMA 2806db_source
N-octanyl acetatebiospider
N-octyl acetatebiospider
N-octyl ethanoatebiospider
Octanol acetatebiospider
Octyl acetatedb_source
Octyl acetate (van)biospider
Octyl acetate, normalbiospider
Octyl alcohol acetatebiospider
Octyl ethanoatebiospider
Predicted PropertiesNot Available
Chemical FormulaC10H20O2
IUPAC name
InChI IdentifierInChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChI KeyYLYBTZIQSIBWLI-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCOC(C)=O
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting Point-38.5 oC
Boiling PointBp30 112-113°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID7872
ChEMBL IDCHEMBL2228456
KEGG Compound IDNot Available
Pubchem Compound ID8164
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38602
CRC / DFC (Dictionary of Food Compounds) IDHJC69-S:LDK97-P
EAFUS ID2784
Dr. Duke IDOCTYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035557
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003461
SuperScent IDNot Available
Wikipedia IDOctyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).