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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:48:04 UTC
Update Date2019-07-23 06:10:24 UTC
HMDB IDHMDB0032136
Secondary Accession Numbers
  • HMDB32136
Metabolite Identification
Common Name2-Methoxy-4-methylphenol
Description2-Methoxy-4-methylphenol is found in anise. 2-Methoxy-4-methylphenol is a flavouring ingredient. 2-Methoxy-4-methylphenol is a constituent of ylang-ylang oi
Structure
Data?1563862224
Synonyms
ValueSource
1-Hydroxy-2-methoxy-4-methylbenzeneHMDB
2-Hydroxy-5-methylanisoleHMDB
2-Methoxy-4-cresolHMDB
2-Methoxy-4-methyl-phenolHMDB
2-Methoxy-4-methylphenol (4-methylguaiacol)HMDB
2-Methoxy-4-methylphenol (creosol)HMDB
2-Methoxy-4-methylphenol, 9ciHMDB
2-Methoxy-P-cresolHMDB
3-Methoxy-4-hydroxytolueneHMDB
3-Methoxy-4-methyl-phenolHMDB
4-Hydroxy-3-methoxy-1-methylbenzeneHMDB
4-Hydroxy-3-methoxytolueneHMDB
4-Methyl guaiacolHMDB
4-Methyl-2-methoxyphenolHMDB
4-Methyl-2-methoxyphenol (4-methylguaiacol)HMDB
4-MethylguaiacolHMDB
5-MethylguaiacolHMDB
CreosolHMDB
Cresolum drudumHMDB
FEMA 2671HMDB
Homocatechol methyl esterHMDB
Homocatechol monomethyl etherHMDB
HomoguaiacolHMDB
KreosolHMDB
P-CreosolHMDB
P-MethylguaiacolHMDB
P-MethylguaicolHMDB
Phenol, 4-methyl-2-methoxyHMDB
RohkcrsolHMDB
ValspiceHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name2-methoxy-4-methylphenol
Traditional Namecreosol
CAS Registry Number93-51-6
SMILES
COC1=C(O)C=CC(C)=C1
InChI Identifier
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
InChI KeyPETRWTHZSKVLRE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • P-cresol
  • 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 Point5.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.71 g/LALOGPS
logP1.79ALOGPS
logP2.03ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10.34ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.54 m³·mol⁻¹ChemAxon
Polarizability14.77 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)splash10-0079-8900000000-c42e8911b7e5bb460b86JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-8900000000-c42e8911b7e5bb460b86JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-15a46b79f8391d6c6966JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0072-5910000000-30cf6b8fe2b454aa0a7fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d79622f054761511961fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-186bb7a1a13b13310f72JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9300000000-8f2b34f63ad1fd835b6eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-df50a00e5dc8e9a1f2ecJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-41c1e559c847063fb1e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9600000000-7e3c4dbc7d1fd009db5bJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0079-9800000000-79f6c5643ac065193b94JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008862
KNApSAcK IDNot Available
Chemspider ID21105936
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCreosol
METLIN IDNot Available
PubChem Compound7144
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.. .