Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2018-05-28 23:33:18 UTC
Primary IDFDB012016
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3,4-Dimethoxy-1,2-benzenedicarboxylic acid
Description3,4-Dimethoxy-1,2-benzenedicarboxylic acid, also known as 3,4-dimethoxyphthalic acid or hemipic acid, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 3,4-Dimethoxy-1,2-benzenedicarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number518-90-1
Structure
Thumb
Synonyms
SynonymSource
3,4-Dimethoxy-1,2-benzenedicarboxylateGenerator
3,4-Dimethoxyphthalic acidHMDB
Hemipic acidHMDB
Hemipinic acidHMDB
3,4-Dimethoxybenzene-1,2-dicarboxylateGenerator
1,2-Benzenedicarboxylic acid, 3,4-dimethoxy-biospider
3,4-Dimethoxy-1,2-benzenedicarboxylic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility1.65 g/LALOGPS
logP1.15ALOGPS
logP0.97ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.5 m³·mol⁻¹ChemAxon
Polarizability20.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H10O6
IUPAC name3,4-dimethoxybenzene-1,2-dicarboxylic acid
InChI IdentifierInChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChI KeyQSWJYWSRUJSAFH-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O
Average Molecular Weight226.1828
Monoisotopic Molecular Weight226.047738052
Classification
Description belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • M-methoxybenzoic acid or derivatives
  • O-methoxybenzoic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Benzoic acid
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Benzoyl
  • Methoxybenzene
  • Alkyl aryl ether
  • Dicarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.10%; H 4.46%; O 42.44%DFC
Melting PointMp 181°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-1950000000-815b590fdd6d6313168fJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-7196000000-55a0addca8138758d34cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0190000000-70df9010c516eb387422JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-0790000000-7af0a42a2364704d5a3aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-6900000000-988df0e2e7ee7824b0a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-0970000000-3db9839e856053afa306JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-0910000000-f856437af165048373adJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f80-2900000000-d6cfd37b3f90a8f319d7JSpectraViewer
ChemSpider ID61516
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID68209
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33842
CRC / DFC (Dictionary of Food Compounds) IDDZN72-H:HCP24-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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