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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:44 UTC
Update Date2021-10-13 06:24:56 UTC
HMDB IDHMDB0032605
Secondary Accession Numbers
  • HMDB32605
Metabolite Identification
Common NameMethyl 2-methoxybenzoate
DescriptionMethyl 2-methoxybenzoate 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. Methyl 2-methoxybenzoate is a blackcurrant, cananga, and floral tasting compound. Methyl 2-methoxybenzoate has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make methyl 2-methoxybenzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-methoxybenzoate.
Structure
Data?1563862281
Synonyms
ValueSource
Methyl 2-methoxybenzoic acidGenerator
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
Description 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
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point48.00 to 49.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point254.00 to 255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1160 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.04Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.13 g/LALOGPS
logP10(2.06) g/LALOGPS
logP10(1.82) g/LChemAxon
logS10(-2.2) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.15731661259
DarkChem[M-H]-134.07431661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87cea2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87cea2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 2-methoxybenzoate EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0ed2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-methoxybenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-3900000000-757d337e776cfe88c6ce2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-methoxybenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 30V, Negative-QTOFsplash10-014r-1900000000-8df27c702ca0792480d12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 15V, Negative-QTOFsplash10-014r-1900000000-7731b0038b523b9194632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 45V, Negative-QTOFsplash10-000l-6900000000-bfaf6c2a0d0819eff8d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 60V, Negative-QTOFsplash10-0006-9400000000-f2fc05096f0752c35b852021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 75V, Negative-QTOFsplash10-0006-9200000000-301672a18e1b7b1a036b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl 2-methoxybenzoate 90V, Negative-QTOFsplash10-0006-9100000000-b60e34d7d812476e39762021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 10V, Positive-QTOFsplash10-014i-0900000000-33be1dcf860ef8b593872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 20V, Positive-QTOFsplash10-014i-0900000000-3c5b1f89096a535946aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 40V, Positive-QTOFsplash10-0udi-9500000000-36c649f2ec1701b112ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 10V, Negative-QTOFsplash10-014i-0900000000-2540e2fa2c7017ee6d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 20V, Negative-QTOFsplash10-014i-0900000000-590bee0f155a7acb3d1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 40V, Negative-QTOFsplash10-014j-8900000000-d17a25873b88590b1f372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 10V, Positive-QTOFsplash10-000i-0900000000-cf99f085a81c42c102d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 20V, Positive-QTOFsplash10-000i-0900000000-988d7bdc0ed897abf42d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 40V, Positive-QTOFsplash10-0udi-9100000000-351a45502d5e1883a4e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 10V, Negative-QTOFsplash10-014i-0900000000-5dea0e2df5cd18252bf02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 20V, Negative-QTOFsplash10-0a4i-2900000000-afb59c17f0557a3ed9342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-methoxybenzoate 40V, Negative-QTOFsplash10-03di-9100000000-9ea69921390094aadde62021-09-22Wishart 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 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032761
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.. .