Survey with prize
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:21 UTC
Update Date2019-07-23 06:10:09 UTC
HMDB IDHMDB0032030
Secondary Accession Numbers
  • HMDB32030
Metabolite Identification
Common NameGuaicyl acetate
DescriptionGuaicyl acetate, also known as 2-acetoxyanisole or acetyl guaiacol, 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 acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Guaicyl acetate is a sweet, clove, and dry.
Structure
Data?1563862209
Synonyms
ValueSource
Guaicyl acetic acidGenerator
1-Acetoxy-2-methoxybenzeneHMDB
2-AcetoxyanisoleHMDB
2-Methoxyphenyl acetateHMDB
Acetyl guaiacolHMDB
EucolHMDB
FEMA 3687HMDB
Guaiacol acetateHMDB
Guaiacyl acetateHMDB
O-AcetoxyanisoleHMDB
O-AcetylguaiacolHMDB
O-Anisyl acetateHMDB
O-Methoxyphenyl acetateHMDB
Phenol, 2-methoxy-, 1-acetateHMDB
Phenol, 2-methoxy-, acetateHMDB
Phenol, O-methoxy-, acetateHMDB
Phenol, O-methoxy-, acetate (8ci)HMDB
Diarginine-alpha-ketoglutarateHMDB
2-Methoxyphenyl acetic acidGenerator
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name2-methoxyphenyl acetate
Traditional NameO-methoxyphenyl acetate
CAS Registry Number613-70-7
SMILES
COC1=CC=CC=C1OC(C)=O
InChI Identifier
InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
InChI KeyBHJHPYFAYGAPLS-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 Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point31.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.38Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.21 g/LALOGPS
logP1.64ALOGPS
logP1.42ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00dl-9800000000-ec63e9aa7cde16c09268Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-543cf4b7c5535276cdeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-1900000000-73bec9295406b4af5677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9800000000-e8c134b00f748424e309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-cee42e9c18e3e0428e37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0600-1900000000-9c46726a5430d5a7a354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9800000000-c783108252afae43beaeSpectrum
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 IDFDB008730
KNApSAcK IDNot Available
Chemspider ID55102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61155
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.. .