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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:21 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033761
Secondary Accession Numbers
  • HMDB33761
Metabolite Identification
Common 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.
Structure
Data?1677000215
Synonyms
ValueSource
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
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name(4-methoxyphenyl)methyl acetate
Traditional Name(4-methoxyphenyl)methyl acetate
CAS Registry Number104-21-2
SMILES
COC1=CC=C(COC(C)=O)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point84 °CNot Available
Boiling Point137.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility782.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.887 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.13431661259
DarkChem[M-H]-140.61231661259
DeepCCS[M+H]+144.32630932474
DeepCCS[M-H]-140.49830932474
DeepCCS[M-2H]-178.20430932474
DeepCCS[M+Na]+153.74330932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C12175.0Standard polar33892256
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C11421.0Standard non polar33892256
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C11463.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-4900000000-60ea4405cfb2f971c2dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-5900000000-085e2f064c20eae3deb22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-1900000000-158d3ed1444b4191bc5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-7900000000-30a71b31d690644841972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-4900000000-60ea4405cfb2f971c2dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-5900000000-085e2f064c20eae3deb22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-1900000000-158d3ed1444b4191bc5c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-7900000000-30a71b31d690644841972018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9700000000-4ff8ed1586ef7fbda9352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Positive-QTOFsplash10-001i-0900000000-e6e0d4007d8cd8ad53772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Positive-QTOFsplash10-001i-1900000000-bd70bfff756ff82607a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Positive-QTOFsplash10-0006-9800000000-b47a093be4637bc60f112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Negative-QTOFsplash10-004i-2900000000-d5377ab68bb8693351402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Negative-QTOFsplash10-004i-2900000000-edc6b18cddc0dd80b7d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Negative-QTOFsplash10-0006-9700000000-7654fc3bc3f7e66b9aa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Positive-QTOFsplash10-00di-3900000000-38be237e8c042073bd272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Positive-QTOFsplash10-00di-7900000000-4e918a5d918c62a452602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Positive-QTOFsplash10-004l-9100000000-cc2d7e055213a471ffdc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Negative-QTOFsplash10-0abc-9200000000-93371c7927d83c5419242021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011898
KNApSAcK IDNot Available
Chemspider ID7410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7695
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001292
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .