Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2018-05-28 22:48:08 UTC
Primary IDFDB008862
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxy-4-methylphenol
DescriptionFlavouring ingredient. Constituent of ylang-ylang oil. 2-Methoxy-4-methylphenol is found in many foods, some of which are corn, red bell pepper, orange bell pepper, and green bell pepper.
CAS Number93-51-6
Structure
Thumb
Synonyms
SynonymSource
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
2-methoxy-4-methylphenol (creosol)biospider
2-Methoxy-4-methylphenol, 9CIdb_source
P-creosolbiospider
p-Cresol, 2-methoxy-biospider
P-methylguaiacolbiospider
P-methylguaicolbiospider
Phenol, 2-methoxy-4-methyl-biospider
Phenol, 3-methoxy-4-methyl-biospider
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
Chemical FormulaC8H10O2
IUPAC name2-methoxy-4-methylphenol
InChI IdentifierInChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
InChI KeyPETRWTHZSKVLRE-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(C)=C1
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
Classification
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • P-cresol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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 69.55%; H 7.29%; O 23.16%DFC
Melting PointMp 5.5°DFC
Boiling PointBp22 113.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa1 10.28 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.09DFC
Refractive Indexn25D 1.5353DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-8900000000-c42e8911b7e5bb460b86View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0079-8900000000-c42e8911b7e5bb460b86View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-15a46b79f8391d6c6966View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0072-5910000000-30cf6b8fe2b454aa0a7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d79622f054761511961fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-186bb7a1a13b13310f72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9300000000-8f2b34f63ad1fd835b6eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-df50a00e5dc8e9a1f2ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-41c1e559c847063fb1e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9600000000-7e3c4dbc7d1fd009db5bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0079-9800000000-79f6c5643ac065193b94View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID21105936
ChEMBL IDCHEMBL3182715
KEGG Compound IDNot Available
Pubchem Compound ID7144
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32136
CRC / DFC (Dictionary of Food Compounds) IDDZP92-X:DZP95-A
EAFUS ID2215
Dr. Duke IDP-CREOSOL|4-METHYL-GUAIACOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020341
SuperScent ID7144
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
clove
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
carnation
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
mesquite
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
bacon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
medicinal
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
smoky
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).