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Showing Compound 2,4,6-Trimethylphenol (FDB010421)

Record Information
Version1.0
Creation date2010-04-08 22:09:07 UTC
Update date2018-05-28 23:27:57 UTC
Primary IDFDB010421
Secondary Accession Numbers
  • FDB006937
Chemical Information
FooDB Name2,4,6-Trimethylphenol
Description2,4,6-Trimethylphenol belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. 2,4,6-Trimethylphenol is a mild and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 2,4,6-Trimethylphenol.
CAS Number527-60-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
246-Trimethyl-phenolChEMBL, HMDB
246-TrimethylphenolChEMBL, HMDB
1,3,5-TrimethylphenolHMDB
1-Hydroxy-2,4,6-trimethylbenzeneHMDB
2,4, 6-TrimethylphenolHMDB
2,4,6-Trimethyl-phenolHMDB
2,4,6-TrimethylofenolHMDB
2,4,6-TrimetylofenolHMDB
2-Hydroxy-1,3,5-trimethyl-benzeneHMDB
2-HydroxymesityleneHMDB
BENZENE,1-hydroxy,2,4,6-trimethylHMDB
MesitolHMDB
Mesityl alcoholHMDB
Benzene, 2-hydroxy-1,3,5-trimethyl-biospider
BENZENE,1-HYDROXY,2,4,6-TRIMETHYLbiospider
Phenol, 2,4,6-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.97 g/LALOGPS
logP2.72ALOGPS
logP3.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.07ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.16 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O
IUPAC name2,4,6-trimethylphenol
InChI IdentifierInChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChI KeyBPRYUXCVCCNUFE-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(C)=C(O)C(C)=C1
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
Classification
Description Belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentPara cresols
Alternative Parents
Substituents
  • P-cresol
  • O-cresol
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point73 oC
Boiling PointNot Available
Experimental Water Solubility1.2 mg/mL at 25 oCCHEMICALS INSPECTION AND TESTING INSTITU (1992)
Experimental logP2.73SANGSTER (1993)
Experimental pKa10.9
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
GC-MSMesity alcohol, non-derivatized, GC-MS Spectrumsplash10-0079-2900000000-96d1b2eeedae4adc640dSpectrum
GC-MSMesity alcohol, non-derivatized, GC-MS Spectrumsplash10-0079-2900000000-96d1b2eeedae4adc640dSpectrum
Predicted GC-MSMesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-1900000000-9fd27842b0a4a1475274Spectrum
Predicted GC-MSMesity alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-059f-5910000000-2aec95a3096e870c6038Spectrum
Predicted GC-MSMesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-72093199016add63b8492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-9848ab98823f9fcd40452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9500000000-25827873c1f6da0766cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-778323f3118b30fc4b932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-bc4e69bccb38d1b7ac512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-5900000000-be2de5c5660d4ed4b5762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-9700000000-a4696d84f76264ebd8a52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c195f03247d70f942ba62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-8900000000-67f05b7b27768b2c2e1c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01di-9200000000-8c4e16d62bdc2c9a32c12021-09-24View Spectrum
NMRNot Available
ChemSpider ID10248
ChEMBL IDCHEMBL108930
KEGG Compound IDNot Available
Pubchem Compound ID10698
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32544
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3766
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1163091
SuperScent IDNot Available
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
mild
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference