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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:56:30 UTC
Update Date2022-03-07 02:55:27 UTC
HMDB IDHMDB0037679
Secondary Accession Numbers
  • HMDB37679
Metabolite Identification
Common NameGuaicyl phenylacetate
DescriptionGuaicyl phenylacetate 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 a balsam, floral, and heavy tasting compound. Based on a literature review very few articles have been published on Guaicyl phenylacetate.
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32 °CNot Available
Boiling Point150.00 °C. @ 0.40 mm HgThe Good Scents Company Information System
Water Solubility33.99 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.041 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+157.18331661259
DarkChem[M-H]-158.34731661259
DeepCCS[M+H]+155.4330932474
DeepCCS[M-H]-153.07230932474
DeepCCS[M-2H]-186.10530932474
DeepCCS[M+Na]+161.52330932474
AllCCS[M+H]+155.032859911
AllCCS[M+H-H2O]+151.032859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.832859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-158.132859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Guaicyl phenylacetateCOC1=CC=CC=C1OC(=O)CC1=CC=CC=C12760.8Standard polar33892256
Guaicyl phenylacetateCOC1=CC=CC=C1OC(=O)CC1=CC=CC=C11917.2Standard non polar33892256
Guaicyl phenylacetateCOC1=CC=CC=C1OC(=O)CC1=CC=CC=C11943.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Guaicyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0a874cb5c2b886d6eac92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guaicyl phenylacetate 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 - Guaicyl phenylacetate 10V, Positive-QTOFsplash10-0006-1690000000-2560c199a758ce95d91c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Positive-QTOFsplash10-016u-2910000000-39fe61f595734fbd9fad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Positive-QTOFsplash10-05mo-9800000000-1bbfaaf8e2ef7a5a7f5a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Negative-QTOFsplash10-0006-0490000000-08a03341711fcfbea5f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Negative-QTOFsplash10-05fu-1940000000-7d9386161dd048fdc1212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Negative-QTOFsplash10-0a4i-6900000000-4843f7527908d31bc9342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Positive-QTOFsplash10-00mo-4930000000-7ab45d72895f3df79ba32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Positive-QTOFsplash10-0006-9700000000-ef2dd842509d58dc39552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Positive-QTOFsplash10-0006-9400000000-ef107f7a04cbdd89a5de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 10V, Negative-QTOFsplash10-00dl-0960000000-1e7b8fb7f56e8f5ad0e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 20V, Negative-QTOFsplash10-0a4i-4900000000-a9fb9a44b83487716b5c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl phenylacetate 40V, Negative-QTOFsplash10-0006-9100000000-6e0abbea0aa7af46d2592021-09-25Wishart LabView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1010001
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.. .