Record Information
Version1.0
Creation date2010-04-08 22:09:53 UTC
Update date2019-11-26 03:05:42 UTC
Primary IDFDB011898
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl acetate
Description4-Methoxybenzyl acetate, also known as anisyl acetate, 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 acetate is a sweet, almond, and balsam tasting compound. 4-Methoxybenzyl acetate has been detected, but not quantified in, fruits and herbs and spices. This could make 4-methoxybenzyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl acetate.
CAS Number104-21-2
Structure
Thumb
Synonyms
SynonymSource
4-Methoxybenzyl acetic acidGenerator
Anisyl acetateMeSH
4-Methoxybenzenemethanol, acetateHMDB
4-Methoxybenzenenemethyl acetateHMDB
Acetic acid P-methoxybenzyl esterHMDB
Anisyl acetate, P-isomerHMDB
Benzenemethanol, 4-methoxy-, 1-acetateHMDB
Benzenemethanol, 4-methoxy-, acetateHMDB
Benzyl alcohol, P-methoxy-, acetateHMDB
Benzyl alcohol, P-methoxy-, acetate (8ci)HMDB
Cassie ketoneHMDB
FEMA 2098HMDB
P-Methoxybenzyl acetateHMDB
P-Methoxybenzyl alcohol acetateHMDB
(4-Methoxyphenyl)methyl acetic acidGenerator
4-Methoxybenzyl acetatebiospider
Acetic acid p-methoxybenzyl esterbiospider
Anisyl acetate, p-isomerbiospider
Benzyl alcohol, p-methoxy-, acetatebiospider
Benzyl alcohol, p-methoxy-, acetate (8CI)biospider
Methoxybenzyl acetate, p-biospider
P-methoxybenzyl acetatebiospider
P-methoxybenzyl alcohol acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.2ALOGPS
logP1.49ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.49 m³·mol⁻¹ChemAxon
Polarizability19.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O3
IUPAC name(4-methoxyphenyl)methyl acetate
InChI IdentifierInChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyHFNGYHHRRMSKEU-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(COC(C)=O)C=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 6.71%; O 26.64%DFC
Melting Point84 oC
Boiling PointBp12 135-136°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-MS
TypeDescriptionSplash KeyView
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-60ea4405cfb2f971c2ddSpectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-085e2f064c20eae3deb2Spectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-158d3ed1444b4191bc5cSpectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-30a71b31d69064484197Spectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-60ea4405cfb2f971c2ddSpectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-5900000000-085e2f064c20eae3deb2Spectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-1900000000-158d3ed1444b4191bc5cSpectrum
GC-MS4-Methoxybenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-30a71b31d69064484197Spectrum
Predicted GC-MS4-Methoxybenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9700000000-4ff8ed1586ef7fbda935Spectrum
Predicted GC-MS4-Methoxybenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-e6e0d4007d8cd8ad5377Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-bd70bfff756ff82607a1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9800000000-b47a093be4637bc60f11Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-d5377ab68bb869335140Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-edc6b18cddc0dd80b7d8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-7654fc3bc3f7e66b9aa9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-38be237e8c042073bd27Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7900000000-4e918a5d918c62a45260Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9100000000-cc2d7e055213a471ffdcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9200000000-93371c7927d83c541924Spectrum
NMRNot Available
ChemSpider ID7410
ChEMBL IDCHEMBL3184606
KEGG Compound IDNot Available
Pubchem Compound ID7695
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33761
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:HBP98-J
EAFUS ID233
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001291
SuperScent ID7695
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
creamy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
coumarin
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
vanilla
  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.
cherry
  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.
plum
  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.
almond
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tonka
  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