Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2018-01-23 19:09:35 UTC
Primary IDFDB010545
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 2-methoxybenzoate
DescriptionPresent in the mushroom Tramates graveolens. Flavouring ingredient. Methyl 2-methoxybenzoate is found in mushrooms.
CAS Number606-45-1
Structure
Thumb
Synonyms
SynonymSource
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
Dimethyl derivative of salicylic acidbiospider
Methoxy methylbenzoate, o-biospider
Methyl 2-methoxybenzoatedb_source
Methyl ester of o-methoxybenzoic acidbiospider
Methyl o-anisatebiospider
Methyl o-methoxybenzoatebiospider
Methyl salicylate o-methyl etherbiospider
Methyol o-methoxybenzoatebiospider
O-anisic acid, methyl esterbiospider
o-Anisic acid, methyl ester (7CI,8CI)biospider
O-methoxy methyl benzoatebiospider
O-methoxybenzoic acid methyl esterbiospider
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
Chemical FormulaC9H10O3
IUPAC namemethyl 2-methoxybenzoate
InChI IdentifierInChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
InChI KeyPFYHAAAQPNMZHO-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=CC=CC=C1OC
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.05%; H 6.07%; O 28.88%DFC
Melting PointNot Available
Boiling PointBp11 127-127.5°DFC
Experimental Water SolubilityNot Available
Experimental logP2.04SOTOMATSU,T ET AL. (1993)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87ceaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eeeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0edView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-5900000000-79de0a7440ed21a87ceaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002r-8900000000-57666b6c4d6c08c15eeeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0019-1900000000-ec52a2b95bd40464b0edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f79-3900000000-757d337e776cfe88c6ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-33be1dcf860ef8b59387View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-3c5b1f89096a535946aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9500000000-36c649f2ec1701b112abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2540e2fa2c7017ee6d98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-590bee0f155a7acb3d1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-8900000000-d17a25873b88590b1f37View in MoNA
ChemSpider ID21171488
ChEMBL IDCHEMBL2252121
KEGG Compound IDNot Available
Pubchem Compound ID61151
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32605
CRC / DFC (Dictionary of Food Compounds) IDFCR59-T:FCR60-N
EAFUS ID2387
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032761
SuperScent ID61151
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cananga
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference