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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:44:25 UTC
Update Date2019-07-23 06:21:32 UTC
HMDB IDHMDB0036582
Secondary Accession Numbers
  • HMDB36582
Metabolite Identification
Common Name6-Methoxy-2(3H)-benzoxazolone
Description6-Methoxy-2(3H)-benzoxazolone is found in alcoholic beverages. 6-Methoxy-2(3H)-benzoxazolone is isolated from roots of Coix lacryma jobi (Job's tears) and from seedlings of wheat, corn and rye.
Structure
Data?1563862892
Synonyms
ValueSource
6-MethoxybenzoxazolinoneChEMBL
2(3H)-Benzoxazolone, 6-methoxy- (9ci)HMDB
6-MboaHMDB
6-Methoxy-1,3-benzoxazol-2(3H)-oneHMDB
6-METHOXY-2-benzoxazolinoneHMDB
6-Methoxy-2-benzoxazolinone, 8ciHMDB
6-Methoxy-3H-benzooxazol-2-oneHMDB
6-Methoxy-benzoxazolin-2(3H)-oneHMDB
6-Methoxybenzoxazolin-2(3H)-oneHMDB
CoixolHMDB
MBOAHMDB
Chemical FormulaC8H7NO3
Average Molecular Weight165.1461
Monoisotopic Molecular Weight165.042593095
IUPAC Name6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one
Traditional Name6-methoxy-3H-1,3-benzoxazol-2-one
CAS Registry Number532-91-2
SMILES
COC1=CC=C2NC(=O)OC2=C1
InChI Identifier
InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
InChI KeyMKMCJLMBVKHUMS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassBenzoxazolones
Direct ParentBenzoxazolones
Alternative Parents
Substituents
  • Benzoxazolone
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Ether
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point160 - 161 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.1 g/LALOGPS
logP1.21ALOGPS
logP1.17ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)9.66ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.73 m³·mol⁻¹ChemAxon
Polarizability15.7 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-1900000000-ae55931a6532474213ebJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e82eff1b272d62124d45JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6719525fa8c09d546ab8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-5900000000-339ef11a0a1b20fab447JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-2eafa61b506b198e6d87JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-b8aeb67e44838d074a0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-5900000000-421d3edef6a74ac871c6JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-1000-9800000000-b7f572346c850aedd8adJSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
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
FoodDB IDFDB015492
KNApSAcK IDC00036627
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10772
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .