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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:36:56 UTC
Update Date2022-03-07 02:53:52 UTC
HMDB IDHMDB0033842
Secondary Accession Numbers
  • HMDB33842
Metabolite Identification
Common Name3,4-Dimethoxy-1,2-benzenedicarboxylic acid
Description3,4-Dimethoxy-1,2-benzenedicarboxylic 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. Based on a literature review very few articles have been published on 3,4-Dimethoxy-1,2-benzenedicarboxylic acid.
Structure
Data?1563862469
Synonyms
ValueSource
3,4-Dimethoxy-1,2-benzenedicarboxylateGenerator
3,4-Dimethoxyphthalic acidHMDB
Hemipic acidHMDB
Hemipinic acidHMDB
3,4-Dimethoxybenzene-1,2-dicarboxylateGenerator
Chemical FormulaC10H10O6
Average Molecular Weight226.1828
Monoisotopic Molecular Weight226.047738052
IUPAC Name3,4-dimethoxybenzene-1,2-dicarboxylic acid
Traditional Name3,4-dimethoxybenzene-1,2-dicarboxylic acid
CAS Registry Number518-90-1
SMILES
COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility7808 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.631661259
DarkChem[M-H]-149.12631661259
DeepCCS[M+H]+148.03830932474
DeepCCS[M-H]-145.6830932474
DeepCCS[M-2H]-179.16530932474
DeepCCS[M+Na]+154.13530932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.632859911
AllCCS[M+Na]+153.632859911
AllCCS[M-H]-146.332859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-147.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-Dimethoxy-1,2-benzenedicarboxylic acidCOC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O3046.2Standard polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acidCOC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O1806.5Standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acidCOC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O2064.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TMS,isomer #1COC1=CC=C(C(=O)O)C(C(=O)O[Si](C)(C)C)=C1OC1953.0Semi standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TMS,isomer #2COC1=CC=C(C(=O)O[Si](C)(C)C)C(C(=O)O)=C1OC1954.8Semi standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,2TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1OC2011.5Semi standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TBDMS,isomer #1COC1=CC=C(C(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC2219.1Semi standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,1TBDMS,isomer #2COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1OC2214.7Semi standard non polar33892256
3,4-Dimethoxy-1,2-benzenedicarboxylic acid,2TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1OC2462.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-1950000000-815b590fdd6d6313168f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid GC-MS (2 TMS) - 70eV, Positivesplash10-05fr-7196000000-55a0addca8138758d34c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Positive-QTOFsplash10-004i-0190000000-70df9010c516eb3874222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Positive-QTOFsplash10-0059-0790000000-7af0a42a2364704d5a3a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Positive-QTOFsplash10-001j-6900000000-988df0e2e7ee7824b0a12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Negative-QTOFsplash10-003r-0970000000-3db9839e856053afa3062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Negative-QTOFsplash10-001r-0910000000-f856437af165048373ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Negative-QTOFsplash10-0f80-2900000000-d6cfd37b3f90a8f319d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Positive-QTOFsplash10-0a6r-0190000000-91fbfe493b059c22ced12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Positive-QTOFsplash10-0a4i-1590000000-b691386e4424fa6a402c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Positive-QTOFsplash10-0002-9300000000-40aeb023ef02d6824ffb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 10V, Negative-QTOFsplash10-001i-0900000000-03257cd234a0e3bb18ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 20V, Negative-QTOFsplash10-0019-0900000000-a5f95c689d0af08f97652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethoxy-1,2-benzenedicarboxylic acid 40V, Negative-QTOFsplash10-000i-1900000000-210d4eb142e292ae8e622021-09-24Wishart 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 IDFDB012016
KNApSAcK IDNot Available
Chemspider ID61516
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68209
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838741
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.. .