Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2018-05-28 23:19:47 UTC
Primary IDFDB008791
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methoxy-4-methylbenzene
DescriptionIsolated from ylang-ylang, cananga and other essential oilsand is also present in tomato and Camembert cheese. Flavouring ingredient. 1-Methoxy-4-methylbenzene is found in milk and milk products, herbs and spices, and garden tomato.
CAS Number104-93-8
Structure
Thumb
Synonyms
SynonymSource
1-Methoxy-4-methyl-benzeneHMDB
1-Methyl-4-methoxybenzeneHMDB
4-Methoxy-tolueneHMDB
4-MethoxybenzylradicalHMDB
4-MethoxytolueneHMDB
4-Methyl anisoleHMDB
4-Methyl-1-methoxybenzeneHMDB
4-MethylanisoleHMDB
4-MethylmethoxybenzeneHMDB
4-Methylphenol methyl etherHMDB
FEMA 2681HMDB
Methyl 4-methylphenyl etherHMDB
Methyl p-cresolHMDB
Methyl p-cresyl etherHMDB
Methyl p-methylphenyl etherHMDB
Methyl p-tolyl etherHMDB
Methyl-para-cresolHMDB
p-Cresol methyl etherHMDB
p-Cresyl methyl etherHMDB
p-MethoxytolueneHMDB
p-Methyl-anisoleHMDB
p-MethylanisolHMDB
p-MethylanisoleHMDB
p-Tolyl methyl etherHMDB
Para-cresyl methyl etherHMDB
Para-methoxytolueneHMDB
Para-methyl anisolHMDB
Para-methyl anisoleHMDB
Para-methylanisoleHMDB
p-Methyl anisoleMeSH
1-Methoxy-4-methylbenzenedb_source
4-methylmethoxybenzenebiospider
Anisole, p-methyl-biospider
Benzene, 1-methoxy-4-methyl-biospider
P-cresol methyl etherbiospider
P-cresyl methyl etherbiospider
P-methoxytoluenebiospider
P-Methyl-anisoleHMDB
P-methylanisolbiospider
P-methylanisolebiospider
P-tolyl methyl etherbiospider
Toluene, 4-methoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.63ALOGPS
logP2.33ChemAxon
logS-2.4ALOGPS
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
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O
IUPAC name1-methoxy-4-methylbenzene
InChI IdentifierInChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChI KeyCHLICZRVGGXEOD-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(C)C=C1
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 78.65%; H 8.25%; O 13.10%DFC
Melting Point-32 oC
Boiling PointBp 175-176°DFC
Experimental Water SolubilityNot Available
Experimental logP2.66HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a843View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a60View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbbaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a330View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da51168View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e15View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a843View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a60View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbbaView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a330View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da51168View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e15View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-8900000000-1132eb728b6beaeddba5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-bc3dbc6db18d4c52470cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4dbdc2091fa6469314a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kvo-9200000000-7d3c7e825566739b4588View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-471f4be6c6e4c3495885View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-4b2cfd5a48f235331453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-0dfbfb93dfe6b9b27feeView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-55ea06f3dfae9a464cc5View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13865438
ChEMBL IDCHEMBL154155
KEGG Compound IDNot Available
Pubchem Compound ID7731
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32076
CRC / DFC (Dictionary of Food Compounds) IDDXH45-J:DXH48-M
EAFUS ID2248
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003931
SuperScent ID7731
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
cedar
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
camphoraceous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
naphthyl
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cresol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference