Showing Compound Card for 2-Methylbenzoxazole (CDB005703)

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Record Information
Version1.0
Created at2020-04-27 16:47:14 UTC
Updated at2021-01-04 18:49:10 UTC
CannabisDB IDCDB005703
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylbenzoxazole
Description2-Methylbenzoxazole or 2-Methyl-1,3-benzoxazole is a methylated derivative of benzoxazole in which the methyl substituent positioning at C-2 of the oxazole ring. 2-Methylbenzoxazole belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring. Oxazole is a five-membered aromatic ring with a nitrogen and an oxygen atom at the 1- and 3-position, respectively. 2-Methyl-1,3-benzoxazole is one of several structural isomers of methylbenzoxazole wherein the methyl group is substituted at different positions of benzoxazole. 2-Methyl-1,3-benzoxazole is a burnt, capers or meaty tasting compound and a flavouring agent. Methylbenzoxazoles are found in marijuana (cannabis) smoke. 2-Methylbenzoxazole is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-MethylbenzoxazolChEBI
2-Methyl-1,3-benzoxazoleHMDB
2-Methyl-benzoxazoleHMDB
2-MethylbenzoxazoleHMDB
Chemical FormulaC8H7NO
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.0528
IUPAC Name2-methyl-1,3-benzoxazole
Traditional Name2-methylbenzoxazole
CAS Registry Number95-21-6
SMILES
CC1=NC2=CC=CC=C2O1
InChI Identifier
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChI KeyDQSHFKPKFISSNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassNot Available
Direct ParentBenzoxazoles
Alternative Parents
Substituents
  • Benzoxazole
  • Benzenoid
  • Heteroaromatic compound
  • Oxazole
  • Azole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point9.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.9ALOGPS
logP1.44ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability14.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methylbenzoxazole, non-derivatized, GC-MS Spectrumsplash10-001i-8900000000-b666d088b79a32fd2d96Spectrum
GC-MS2-Methylbenzoxazole, non-derivatized, GC-MS Spectrumsplash10-001i-8900000000-b666d088b79a32fd2d96Spectrum
Predicted GC-MS2-Methylbenzoxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2900000000-05ff1aae72520b8c4423Spectrum
Predicted GC-MS2-Methylbenzoxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-09c37808c6aa56383b792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-0079ec661f6395c38b652017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-6900000000-c49c16e6f346664ddfc22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-c179b69f846bf2ef9f752017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-7c6ea383806a106b7f122017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kai-5900000000-ece0b79ecf6c4fa33eb52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a956a3a0009c6965897a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-a956a3a0009c6965897a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-1900000000-0d9d30fa273af1708c932021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-ac524f6f858437766e2f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ca131b0a1ae575b1c5552021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9800000000-ea168fd3f994c65828692021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032390
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009816
KNApSAcK IDNot Available
Chemspider ID6955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7225
PDB IDNot Available
ChEBI ID51603
References
General ReferencesNot Available