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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:35 UTC
Update Date2023-02-21 17:22:24 UTC
HMDB IDHMDB0032576
Secondary Accession Numbers
  • HMDB32576
Metabolite Identification
Common Name2-Methoxy-1,4-benzoquinone
Description2-Methoxy-1,4-benzoquinone, also known as MCW or p-benzoquinone, methoxy, 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. Based on a literature review very few articles have been published on 2-Methoxy-1,4-benzoquinone.
Structure
Data?1677000144
Synonyms
ValueSource
2-Methoxy-[14]benzoquinoneHMDB
2-Methoxy-p-benzoquinoneHMDB
2-Methoxybenzo-1,4-quinoneHMDB
MCWHMDB
Methoxy-p-benzoquinoneHMDB
p-Benzoquinone, methoxyHMDB
Zinc phthalateHMDB
2-Methoxy-para-benzoquinoneHMDB
2-Methoxy-1,4-benzoquinoneMeSH
Chemical FormulaC7H6O3
Average Molecular Weight138.1207
Monoisotopic Molecular Weight138.031694058
IUPAC Name2-methoxycyclohexa-2,5-diene-1,4-dione
Traditional Name2-methoxy-p-benzoquinone
CAS Registry Number2880-58-2
SMILES
COC1=CC(=O)C=CC1=O
InChI Identifier
InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
InChI KeyZJKWJHONFFKJHG-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility95930 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.06Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15 g/LALOGPS
logP0.34ALOGPS
logP0.62ChemAxon
logS-0.96ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.75 m³·mol⁻¹ChemAxon
Polarizability12.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.42131661259
DarkChem[M-H]-128.93531661259
DeepCCS[M+H]+127.18630932474
DeepCCS[M-H]-123.80430932474
DeepCCS[M-2H]-160.9430932474
DeepCCS[M+Na]+135.92530932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-126.532859911
AllCCS[M+HCOO]-128.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-1,4-benzoquinoneCOC1=CC(=O)C=CC1=O1878.4Standard polar33892256
2-Methoxy-1,4-benzoquinoneCOC1=CC(=O)C=CC1=O1174.6Standard non polar33892256
2-Methoxy-1,4-benzoquinoneCOC1=CC(=O)C=CC1=O1193.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-1,4-benzoquinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi9-9300000000-a04da7c16ef245cf94562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-1,4-benzoquinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-1,4-benzoquinone 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 - 2-Methoxy-1,4-benzoquinone 10V, Positive-QTOFsplash10-000i-1900000000-bdbcb4d9dda7b5942bac2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 20V, Positive-QTOFsplash10-000i-1900000000-6049d3ec3081f25d70a62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 40V, Positive-QTOFsplash10-0a4r-9000000000-3f3be4b218c7e7947e582015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 10V, Negative-QTOFsplash10-000i-0900000000-38be8141869a6a2471552015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 20V, Negative-QTOFsplash10-000i-0900000000-566de156877c16ccfd632015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 40V, Negative-QTOFsplash10-0pb9-9300000000-b47474ca56897616eb1c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 10V, Negative-QTOFsplash10-000i-0900000000-f52e9d8c4657a28d3a9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 20V, Negative-QTOFsplash10-000i-2900000000-5204003f9d131ee602332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 40V, Negative-QTOFsplash10-0a4i-9000000000-c56dff3826f931a9fcaa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 10V, Positive-QTOFsplash10-000i-1900000000-0fc2c5c661ba0619b93d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 20V, Positive-QTOFsplash10-0a4r-9400000000-bef81676f5b99a5facb42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-1,4-benzoquinone 40V, Positive-QTOFsplash10-0pb9-9000000000-a37498e057bc42f6db172021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010513
KNApSAcK IDNot Available
Chemspider ID68630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76146
PDB IDMCW
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830341
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.. .