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Showing Compound 1-Methoxy-2-methylbenzene (FDB008787)

Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2015-07-20 22:26:12 UTC
Primary IDFDB008787
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methoxy-2-methylbenzene
Description1-Methoxy-2-methylbenzene, also known as O-cresol methyl ether or 2-methoxytoluene, 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 a sweet, earthy, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Methoxy-2-methylbenzene.
CAS Number578-58-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
1-Methoxy-2-methylbenzenedb_source
Anisole, o-methyl-biospider
Anisole, o-methyl- (8CI)biospider
Benzene, 1-methoxy-2-methyl-biospider
Methoxytoluene, o-biospider
Methyl o-cresyl etherbiospider
Methyl o-methylphenyl etherbiospider
Methyl o-tolyl etherdb_source
Methyl-o-cresolbiospider
O-cresol methyl etherbiospider
O-cresyl methyl etherbiospider
O-methoxytoluenebiospider
O-methylanisolbiospider
o-Methylanisoledb_source
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
Chemical FormulaC8H10O
IUPAC name1-methoxy-2-methylbenzene
InChI IdentifierInChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI KeyDTFKRVXLBCAIOZ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=CC=C1C
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.65%; H 8.25%; O 13.10%DFC
Melting Point-34.1 oC
Boiling PointBp 171-172°DFC
Experimental Water SolubilityNot Available
Experimental logP2.74HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 0.99DFC
Refractive Indexn15.3D 1.5199DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-05i3-9400000000-3b1219b1f5ef72ae8bcaSpectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-6946b8ce60a292dc8ca3Spectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-9800000000-fb99f44d23178994142fSpectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-fd744e4c067e97da8724Spectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-4265bf894117634579feSpectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-05i3-9400000000-3b1219b1f5ef72ae8bcaSpectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-6946b8ce60a292dc8ca3Spectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-9800000000-fb99f44d23178994142fSpectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-fd744e4c067e97da8724Spectrum
GC-MS1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-4900000000-4265bf894117634579feSpectrum
Predicted GC-MS1-Methoxy-2-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-8900000000-ce8e38628d32a77894bfSpectrum
Predicted GC-MS1-Methoxy-2-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-0a5d5c13f083889e79392015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-3ed00820c4c3515578b42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-1a895ab17a6174a9e00d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4ee476ba51259202e5682015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1919bdc2e5c4becade4c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-8c239a1c17747f15c9862015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-99acd0a74fdc923b28382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-dac065e58f763d164b3a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d61af5cfe142f2f43e2b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-57f9eb58081de41476662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-991064198c507fbb40402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-9000000000-19a1e2adfd92bde6df522021-09-22View Spectrum
NMRNot Available
ChemSpider ID21105959
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID33637
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32074
CRC / DFC (Dictionary of Food Compounds) IDDXH33-E:DXH36-H
EAFUS ID2249
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID578-58-5
GoodScent IDrw1032111
SuperScent ID33637
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
warm
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
flower
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
walnut
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference