Record Information
Version1.0
Creation date2010-04-08 22:13:26 UTC
Update date2015-07-21 06:24:38 UTC
Primary IDFDB017996
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAmyl phenylacetate
DescriptionFlavouring ingredient
CAS Number5137-52-0
Structure
Thumb
Synonyms
SynonymSource
Acetic acid, phenyl-, pentyl esterbiospider
Acetic acid, phenyl-, pentyl ester (8CI)biospider
Amyl phenylacetatedb_source
Amylphenyl acetatebiospider
Benzeneacetic acid, pentyl esterbiospider
N-amyl phenylacetatebiospider
Pentyl phenylacetatedb_source
Phenylacetic acid pentyl esterbiospider
Predicted PropertiesNot Available
Chemical FormulaC13H18O2
IUPAC name
InChI IdentifierInChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChI KeyInChIKey=LRVLBFSVAFUOGO-UHFFFAOYSA-N
Isomeric SMILESCCCCCOC(=O)CC1=CC=CC=C1
Average Molecular Weight206
Monoisotopic Molecular Weight206
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%DFC
Melting PointNot Available
Boiling PointBp 266-269°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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-a38f711b018fb6ed01fcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8696e544c0abe6e2049bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5690000000-63eaf86703e3046dbfd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9510000000-11036494ccd2b628e76bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r6-9100000000-2f5754369206e3f521f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-4890000000-fe4e6073640598419e78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-4910000000-7f367568848a618edc3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9800000000-b37740fed3b959d85e81View in MoNA
ChemSpider ID88947
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID98492
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38605
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:LDL05-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1030731
SuperScent IDNot Available
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
balsam
  1. 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.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  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