Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2019-11-26 03:03:13 UTC
Primary IDFDB008791
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methoxy-4-methylbenzene
Description1-Methoxy-4-methylbenzene, also known as p-methyl anisole or 4-methoxytoluene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-methylbenzene is a camphoraceous, cedar, and cresol tasting compound. 1-Methoxy-4-methylbenzene has been detected, but not quantified in, a few different foods, such as garden tomatoes (Solanum lycopersicum), herbs and spices, and milk and milk products. This could make 1-methoxy-4-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-4-methylbenzene.
CAS Number104-93-8
Structure
Thumb
Synonyms
SynonymSource
p-Methyl anisoleMeSH
4-MethoxytolueneMeSH
4-Methyl anisoleMeSH
p-Cresyl methyl etherMeSH
1-Methoxy-4-methyl-benzeneHMDB
1-Methyl-4-methoxybenzeneHMDB
4-Methoxy-tolueneHMDB
4-MethoxybenzylradicalHMDB
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-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
1-Methoxy-4-methylbenzenedb_source
4-methylmethoxybenzenebiospider
Anisole, p-methyl-biospider
Benzene, 1-methoxy-4-methyl-biospider
Methyl p-cresolbiospider
Methyl p-cresyl etherbiospider
Methyl p-methylphenyl etherbiospider
Methyl p-tolyl etherdb_source
P-cresol methyl etherbiospider
P-cresyl methyl etherbiospider
P-methoxytoluenebiospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-55ea06f3dfae9a464cc52015-03-01View Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00b9-9200000000-ee4dedd83fa13835a843Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-004i-9100000000-de0304fdf5603ff649b8Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-7f556bdac6b787d60bd9Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9500000000-6cd98b3f34e125094a60Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9700000000-8de5209fd4895b0fcbbaSpectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9700000000-abff1f2d64d82ac5a330Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-089b2e084b287da51168Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-535daa03648438d6866fSpectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9800000000-7bf81d1ff4cffad22e15Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00b9-9200000000-ee4dedd83fa13835a843Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-004i-9100000000-de0304fdf5603ff649b8Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-7f556bdac6b787d60bd9Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9500000000-6cd98b3f34e125094a60Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9700000000-8de5209fd4895b0fcbbaSpectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9700000000-abff1f2d64d82ac5a330Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-089b2e084b287da51168Spectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-535daa03648438d6866fSpectrum
GC-MS1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrumsplash10-00fr-9800000000-7bf81d1ff4cffad22e15Spectrum
Predicted GC-MS1-Methoxy-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05i0-8900000000-1132eb728b6beaeddba5Spectrum
Predicted GC-MS1-Methoxy-4-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-bc3dbc6db18d4c52470c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4dbdc2091fa6469314a82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kvo-9200000000-7d3c7e825566739b45882016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-471f4be6c6e4c34958852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-4b2cfd5a48f2353314532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-0dfbfb93dfe6b9b27fee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2900000000-930335b847d4ca78fb852021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r7-9200000000-7b275c3dac41beb82f1c2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-9000000000-3c0bdb5bbd38b209b0bb2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-99acd0a74fdc923b28382021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-5900000000-7955bdb884812b8fa0e32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-47a5c3c3a0d00b85f4242021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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