Record Information
Version1.0
Creation date2010-04-08 22:14:50 UTC
Update date2019-11-26 03:18:33 UTC
Primary IDFDB020160
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameButyl phenylacetate
DescriptionButyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Butyl phenylacetate is a chocolate, honey, and rose tasting compound. Butyl phenylacetate has been detected, but not quantified in, fruits. This could make butyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butyl phenylacetate.
CAS Number122-43-0
Structure
Thumb
Synonyms
SynonymSource
Butyl phenylacetic acidGenerator
Acetic acid, phenyl-, butyl esterHMDB
Benzeneacetic acid, butyl esterHMDB
Butyl alpha-toluateHMDB
Butyl benzene acetateHMDB
Butyl benzeneacetateHMDB
Butyl phenyl acetateHMDB
Butyl phenylethanoateHMDB
FEMA 2209HMDB
N-Butyl phenylacetateHMDB
Phenylacetic acid butyl esterHMDB
Phenylethanoic acid butyl esterHMDB
Butyl 2-phenylacetic acidGenerator
Butyl phenylacetatedb_source
N-butyl phenylacetatebiospider
Predicted PropertiesNot Available
Chemical FormulaC12H16O2
IUPAC name
InChI IdentifierInChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChI KeyLDOXTQYWWYXYSQ-UHFFFAOYSA-N
Isomeric SMILESCCCCOC(=O)CC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 260°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.99DFC
Refractive Indexn20D 1.4910DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID28951
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID31210
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40427
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:MLJ76-S
EAFUS ID428
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021511
SuperScent ID31210
Wikipedia IDNot Available
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
rose
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  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