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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:37 UTC
Update Date2019-07-23 06:10:15 UTC
HMDB IDHMDB0032076
Secondary Accession Numbers
  • HMDB32076
Metabolite Identification
Common Name1-Methoxy-4-methylbenzene
Description1-Methoxy-4-methylbenzene is found in garden tomato. 1-Methoxy-4-methylbenzene is isolated from ylang-ylang, cananga and other essential oils. Also present in tomato and Camembert cheese. 1-Methoxy-4-methylbenzene is a flavouring ingredien
Structure
Data?1563862215
Synonyms
ValueSource
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
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-methoxy-4-methylbenzene
Traditional NameP-methylanisole
CAS Registry Number104-93-8
SMILES
COC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChI KeyCHLICZRVGGXEOD-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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-32 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.66Not Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a843JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a60JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbbaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a330JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da51168JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e15JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a843JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a60JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbbaJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a330JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da51168JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e15JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-8900000000-1132eb728b6beaeddba5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-bc3dbc6db18d4c52470cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-4dbdc2091fa6469314a8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kvo-9200000000-7d3c7e825566739b4588JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-471f4be6c6e4c3495885JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-4b2cfd5a48f235331453JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-0dfbfb93dfe6b9b27feeJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-55ea06f3dfae9a464cc5JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative colitis
details
FecesDetected but not Quantified Adult (>18 years old)Both
Crohn's disease
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008791
KNApSAcK IDNot Available
Chemspider ID13865438
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7731
PDB IDNot Available
ChEBI IDNot Available
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.. .