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Showing Compound 4-Methoxybenzyl phenylacetate (FDB013595)

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
Description4-Methoxybenzyl phenylacetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl phenylacetate is an anise, balsam, and honey tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl phenylacetate.
CAS Number102-17-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Methoxybenzyl phenylacetic acidGenerator
(4-Methoxyphenyl)methyl benzeneacetateHMDB
Acetic acid, phenyl-, P-methoxybenzyl esterHMDB
Anisyl alpha-toluateHMDB
Anisyl phenylacetateHMDB
Benzeneacetic acid, (4-methoxyphenyl)methyl esterHMDB
FEMA 3740HMDB
P-Anisyl phenylacetateHMDB
P-Methoxybenzyl phenylacetateHMDB
Phenylacetic acid, P-methoxybenzyl esterHMDB
(4-Methoxyphenyl)methyl 2-phenylacetic acidGenerator
4-Methoxybenzyl phenylacetatedb_source
Acetic acid, phenyl-, p-methoxybenzyl esterbiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 KeyVCYWCSZLXMMLLE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1
Average Molecular Weight256.2964
Monoisotopic Molecular Weight256.109944378
Classification
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Methoxybenzyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-e029a8258c4963d42856Spectrum
Predicted GC-MS4-Methoxybenzyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-887d316c6c699d1659632016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2930000000-35d2523d62e8b2b1070d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9600000000-76255f01cb0626b036ff2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0790000000-2bb4806baebb44c516d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0930000000-04a52868523288d20ad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-9690d75686344799de1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0690000000-4d4c1bcdb956b2661a502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-5900000000-e8db90d4b099254358382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-36b6a8dec8f00ff95a652021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9310000000-afa2504a05e1fbe020482021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-46b4bdcfe37a8c39d9b62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-5900000000-7fd6767fb1a4156e0d262021-09-23View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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