Survey with prize
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:44 UTC
Update Date2019-01-11 19:44:58 UTC
HMDB IDHMDB0032605
Secondary Accession Numbers
  • HMDB32605
Metabolite Identification
Common NameMethyl 2-methoxybenzoate
DescriptionMethyl 2-methoxybenzoate is found in mushrooms. Methyl 2-methoxybenzoate is present in the mushroom Tramates graveolens. Methyl 2-methoxybenzoate is a flavouring ingredien
Structure
Data?1547235898
Synonyms
ValueSource
2-Methoxybenzoic acid, methyl esterHMDB
Benzoic acid, 2-methoxy-, methyl esterHMDB
Dimethyl derivative OF salicylic acidHMDB
Dimethyl salicylateHMDB
FEMA 2717HMDB
Methyl ester OF O-methoxybenzoic acidHMDB
Methyl O-anisateHMDB
Methyl O-methoxybenzoateHMDB
Methyl salicylate O-methyl etherHMDB
Methylsalicylate methyl etherHMDB
Methyol O-methoxybenzoateHMDB
O-Anisic acid, methyl esterHMDB
O-Anisic acid, methyl ester (7ci,8ci)HMDB
O-Methoxy methyl benzoateHMDB
O-Methoxy methylbenzoateHMDB
O-Methoxybenzoic acid methyl esterHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Namemethyl 2-methoxybenzoate
Traditional Namemethyl 2-methoxybenzoate
CAS Registry Number606-45-1
SMILES
COC(=O)C1=CC=CC=C1OC
InChI Identifier
InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
InChI KeyPFYHAAAQPNMZHO-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentO-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • O-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Benzylether
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.04Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.13 g/LALOGPS
logP2.06ALOGPS
logP1.82ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.55 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87ceaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eeeJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0edJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87ceaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eeeJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0edJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-3900000000-757d337e776cfe88c6ceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-33be1dcf860ef8b59387JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-3c5b1f89096a535946aaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9500000000-36c649f2ec1701b112abJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2540e2fa2c7017ee6d98JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-590bee0f155a7acb3d1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-8900000000-d17a25873b88590b1f37JSpectraViewer | MoNA
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
FoodDB IDFDB010545
KNApSAcK IDNot Available
Chemspider ID21171488
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61151
PDB IDNot Available
ChEBI 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.. .