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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:36 UTC
Update Date2019-07-23 06:10:15 UTC
HMDB IDHMDB0032074
Secondary Accession Numbers
  • HMDB32074
Metabolite Identification
Common Name1-Methoxy-2-methylbenzene
Description1-Methoxy-2-methylbenzene, also known as O-cresol methyl ether or O-methylanisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-2-methylbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methoxy-2-methylbenzene is a sweet, earthy, and floral.
Structure
Data?1563862215
Synonyms
ValueSource
2-MethoxytolueneChEBI
2-MethylmethoxybenzeneChEBI
Methyl O-cresyl etherChEBI
Methyl O-tolyl etherChEBI
O-Cresol methyl etherChEBI
O-Cresyl methyl etherChEBI
O-MethoxytolueneChEBI
O-MethylanisoleChEBI
1-Methoxy-2-methyl-benzeneHMDB
2-MethylanisoleHMDB
Anisole, O-methyl- (8ci)HMDB
FEMA 2680HMDB
Methyl O-methylphenyl etherHMDB
Methyl-O-cresolHMDB
O-Methyl-anisoleHMDB
O-MethylanisolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-methoxy-2-methylbenzene
Traditional Name2-methylanisole
CAS Registry Number578-58-5
SMILES
COC1=CC=CC=C1C
InChI Identifier
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI KeyDTFKRVXLBCAIOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-34.1 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.74Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP2.6ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.56 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bcaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da8724Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579feSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bcaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142fSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da8724Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579feSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-8900000000-ce8e38628d32a77894bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0a5d5c13f083889e7939Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3ed00820c4c3515578b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-1a895ab17a6174a9e00dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4ee476ba51259202e568Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1919bdc2e5c4becade4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-8c239a1c17747f15c986Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB008787
KNApSAcK IDNot Available
Chemspider ID21105959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxytoluene
METLIN IDNot Available
PubChem Compound33637
PDB IDNot Available
ChEBI ID141702
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.. .