Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2015-07-20 23:00:39 UTC
Primary IDFDB013595
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl phenylacetate
DescriptionFlavouring agent for honey flavours
CAS Number102-17-0
Structure
Thumb
Synonyms
SynonymSource
(4-Methoxyphenyl)methyl benzeneacetatebiospider
4-Methoxybenzyl phenylacetatedb_source
Acetic acid, phenyl-, p-methoxybenzyl esterbiospider
Anisyl alpha-toluatebiospider
Anisyl phenylacetatedb_source
Benzeneacetic acid, (4-methoxyphenyl)methyl esterbiospider
FEMA 3740db_source
P-anisyl phenylacetatebiospider
P-methoxybenzyl phenylacetatebiospider
Phenylacetic acid, p-methoxybenzyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP3.74ALOGPS
logP3.32ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.21 m³·mol⁻¹ChemAxon
Polarizability27.83 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H16O3
IUPAC name(4-methoxyphenyl)methyl 2-phenylacetate
InChI IdentifierInChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChI KeyInChIKey=VCYWCSZLXMMLLE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1
Average Molecular Weight256
Monoisotopic Molecular Weight256
Classification
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Benzyloxycarbonyl
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.98%; H 6.29%; O 18.73%DFC
Melting PointNot Available
Boiling PointBp 370°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.13DFC
Refractive Indexn20D 1.5589DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-e029a8258c4963d42856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-887d316c6c699d165963View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2930000000-35d2523d62e8b2b1070dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9600000000-76255f01cb0626b036ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0790000000-2bb4806baebb44c516d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0930000000-04a52868523288d20ad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-9690d75686344799de1cView in MoNA
ChemSpider ID7317
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7599
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34992
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:JFN22-W
EAFUS ID237
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022411
SuperScent ID7599
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
anise
  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.
balsam
  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. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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