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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 is a flavouring ingredien
Structure
Data?1563862215
Synonyms
ValueSource
1-Methoxy-2-methyl-benzeneHMDB
2-MethoxytolueneHMDB
2-MethylanisoleHMDB
2-MethylmethoxybenzeneHMDB
Anisole, O-methyl- (8ci)HMDB
FEMA 2680HMDB
Methyl O-cresyl etherHMDB
Methyl O-methylphenyl etherHMDB
Methyl O-tolyl etherHMDB
Methyl-O-cresolHMDB
O-Cresol methyl etherHMDB
O-Cresyl methyl etherHMDB
O-MethoxytolueneHMDB
O-Methyl-anisoleHMDB
O-MethylanisolHMDB
O-MethylanisoleHMDB
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
DescriptionThis compound 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
ClassBenzene and substituted derivatives
Sub ClassPhenol ethers
Direct ParentAnisoles
Alternative Parents
Substituents
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Ether
  • 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bcaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da8724JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579feJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bcaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da8724JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579feJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-8900000000-ce8e38628d32a77894bfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0a5d5c13f083889e7939JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3ed00820c4c3515578b4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-1a895ab17a6174a9e00dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4ee476ba51259202e568JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1919bdc2e5c4becade4cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-8c239a1c17747f15c986JSpectraViewer | MoNA
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
FoodDB IDFDB008787
KNApSAcK IDNot Available
Chemspider ID21105959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33637
PDB IDNot Available
ChEBI 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.. .