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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:56:30 UTC
Update Date2019-07-23 06:24:32 UTC
HMDB IDHMDB0037679
Secondary Accession Numbers
  • HMDB37679
Metabolite Identification
Common NameGuaicyl phenylacetate
DescriptionGuaicyl phenylacetate, also known as fema 2535 or O-methylcatechol acetate, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Guaicyl phenylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Guaicyl phenylacetate is a balsam, floral, and heavy. Guaicyl phenylacetate is a flavouring ingredient.
Structure
Data?1563863072
Synonyms
ValueSource
Guaicyl phenylacetic acidGenerator
2-Methoxyphenyl phenylacetateHMDB
Acetic acid, phenyl-, O-methoxyphenyl esterHMDB
Benzeneacetic acid, 2-methoxyphenyl esterHMDB
FEMA 2535HMDB
Guaiacol phenylacetateHMDB
Guaiacyl phenyl acetateHMDB
Guaiacyl phenylacetateHMDB
O-Methoxyphenyl phenylacetateHMDB
O-Methylcatechol acetateHMDB
2-Methoxyphenyl 2-phenylacetic acidGenerator
Chemical FormulaC15H14O3
Average Molecular Weight242.2699
Monoisotopic Molecular Weight242.094294314
IUPAC Name2-methoxyphenyl 2-phenylacetate
Traditional Name2-methoxyphenyl 2-phenylacetate
CAS Registry Number4112-89-4
SMILES
COC1=CC=CC=C1OC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O3/c1-17-13-9-5-6-10-14(13)18-15(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChI KeyKNVYLIIBQXVDKC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point32 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP3.44ALOGPS
logP3.26ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.38 m³·mol⁻¹ChemAxon
Polarizability25.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0a874cb5c2b886d6eac9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1690000000-2560c199a758ce95d91cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016u-2910000000-39fe61f595734fbd9fadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9800000000-1bbfaaf8e2ef7a5a7f5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0490000000-08a03341711fcfbea5f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-1940000000-7d9386161dd048fdc121Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-4843f7527908d31bc934Spectrum
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB016806
KNApSAcK IDNot Available
Chemspider ID55267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61331
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .