Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:04:29 UTC
Update date2018-05-28 22:34:15 UTC
Primary IDFDB000231
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethoxybenzoic acid
DescriptionA polyphenol compound found in foods of plant origin (PhenolExplorer).
CAS Number1466-76-8
Structure
Thumb
Synonyms
SynonymSource
2,6-DimethoxybenzoateGenerator
26-Dimethoxybenzoic acidHMDB
26-DimethoxybenzoateHMDB
2,6-Dimethoxy-benzoic acidHMDB
6-DimethoxybenzoateGenerator
Benzoic acid, 2,6-dimethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.14 g/LALOGPS
logP1.65ALOGPS
logP1.32ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.24 m³·mol⁻¹ChemAxon
Polarizability17.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O4
IUPAC name2,6-dimethoxybenzoic acid
InChI IdentifierInChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChI KeyMBIZFBDREVRUHY-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC(OC)=C1C(O)=O
Average Molecular Weight182.1733
Monoisotopic Molecular Weight182.057908808
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
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Benzoic acid
  • Methoxybenzene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Benzoyl
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • 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 CompositionNot Available
Melting Point186 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP0.66HANSCH,C ET AL. (1995)
Experimental pKa3.44
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)splash10-05q0-4900000000-8fa93aa71c0727319dfbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05q0-4900000000-8fa93aa71c0727319dfbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02ar-2900000000-c719f5c066b9dfb01a9fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9430000000-785d9d6d40188fd0a850View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-b4f351090eb8b8fe8d7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-0900000000-3373b93bb0de57ae2d42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f8i-9800000000-904eece7781fcdc993ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-0900000000-615ceefdc9049ed044f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-25d130dd8d5d8c2c2debView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0540-9700000000-159e247fa4876232a551View in MoNA
ChemSpider ID14381
ChEMBL IDCHEMBL488609
KEGG Compound IDNot Available
Pubchem Compound ID15109
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID441
DrugBank IDNot Available
HMDB IDHMDB29273
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00040794
HET IDBO7
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference