2,6-Dimethoxy-1,4-benzoquinone (CHEM023356)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:59:56 UTC
Update Date2016-11-09 01:17:41 UTC
Accession NumberCHEM023356
Identification
Common Name2,6-Dimethoxy-1,4-benzoquinone
ClassSmall Molecule
Description2,6-Dimethoxy-1,4-benzoquinone is found in common wheat. 2,6-Dimethoxy-1,4-benzoquinone is a constituent of bark of Phyllostachys heterocycla var. pubescens (moso bamboo)
Contaminant Sources
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,6-Dimetoxy-p-benzoquinoneKegg
2, 6-Dimethoxy-1,4-benzoquinoneHMDB
2, 6-Dimethoxy-P-benzoquinoneHMDB
2, 6-DimethoxyquinoneHMDB
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- (9ci)HMDB
2,6-Dimethoxy-2,5-cyclohexadiene-1,4-dioneHMDB
2,6-Dimethoxy-P-benzoquinoneHMDB, MeSH
2,6-Dimethoxy-P-quinoneHMDB
2,6-dimethoxybenzo-1,4-QuinoneHMDB
2,6-DimethoxybenzoquinoneHMDB
2,6-DimethoxyquinoneHMDB
2,6-Dimethoxysemiquinone anionsHMDB
2,6-Dimethoxysemiquinone radicalsHMDB
DMBQHMDB
Ghl.PD_Mitscher_leg0.4HMDB
2,6-Dimethoxy-1,4-benzoquinoneMeSH
Chemical FormulaC8H8O4
Average Molecular Mass168.147 g/mol
Monoisotopic Mass168.042 g/mol
CAS Registry Number530-55-2
IUPAC Name2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Traditional Name2,6-dimethoxy-1,4-benzoquinone
SMILESCOC1=CC(=O)C=C(OC)C1=O
InChI IdentifierInChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
InChI KeyOLBNOBQOQZRLMP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentP-benzoquinones
Alternative Parents
Substituents
  • P-benzoquinone
  • Vinylogous ester
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.05 g/LALOGPS
logP0.36ALOGPS
logP0.21ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.47 m³·mol⁻¹ChemAxon
Polarizability15.54 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap3-8900000000-8b7cfcabbf83c8748217Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-d4f01c77fdc0297d8118Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6e32a3d9f4b7cdb957fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9600000000-d5725919e94062776993Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2465b4da8838c4c61cc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-5fcc8e0ae08d407017a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-7900000000-80fd932a3585df0b512aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f95c25c23dba001bba7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-3900000000-b257d968c303e5abb106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-13b511af9b51cff60361Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-930f9ca2cc854ecca14eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-fdb500a379becee68e5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-4900000000-4c9648cf6476bd481443Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029673
FooDB IDFDB000858
Phenol Explorer IDNot Available
KNApSAcK IDC00000258
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDKIA
Wikipedia Link2,6-Dimethoxybenzoquinone
Chemspider ID61560
ChEBI ID544013
PubChem Compound ID68262
Kegg Compound IDC10331
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.