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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:22 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032544
Secondary Accession Numbers
  • HMDB32544
Metabolite Identification
Common 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.
Structure
Data?1563862273
Synonyms
ValueSource
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
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name2,4,6-trimethylphenol
Traditional Name2,4,6-trimethylphenol
CAS Registry Number527-60-6
SMILES
CC1=CC(C)=C(O)C(C)=C1
InChI Identifier
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3
InChI KeyBPRYUXCVCCNUFE-UHFFFAOYSA-N
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point73 °CNot Available
Boiling Point220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.2 mg/mL at 25 °CNot Available
LogP2.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.01631661259
DarkChem[M-H]-126.92731661259
DeepCCS[M+H]+132.8730932474
DeepCCS[M-H]-129.03930932474
DeepCCS[M-2H]-166.66230932474
DeepCCS[M+Na]+142.20130932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-128.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-TrimethylphenolCC1=CC(C)=C(O)C(C)=C12013.6Standard polar33892256
2,4,6-TrimethylphenolCC1=CC(C)=C(O)C(C)=C11170.8Standard non polar33892256
2,4,6-TrimethylphenolCC1=CC(C)=C(O)C(C)=C11229.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,6-Trimethylphenol,1TMS,isomer #1CC1=CC(C)=C(O[Si](C)(C)C)C(C)=C11325.9Semi standard non polar33892256
2,4,6-Trimethylphenol,1TBDMS,isomer #1CC1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)=C11562.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4,6-Trimethylphenol EI-B (Non-derivatized)splash10-0079-2900000000-96d1b2eeedae4adc640d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4,6-Trimethylphenol EI-B (Non-derivatized)splash10-0079-2900000000-96d1b2eeedae4adc640d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-9fd27842b0a4a14752742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-059f-5910000000-2aec95a3096e870c60382017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6-Trimethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 10V, Positive-QTOFsplash10-000i-0900000000-72093199016add63b8492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 20V, Positive-QTOFsplash10-000i-0900000000-9848ab98823f9fcd40452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 40V, Positive-QTOFsplash10-066u-9500000000-25827873c1f6da0766cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 10V, Negative-QTOFsplash10-000i-0900000000-778323f3118b30fc4b932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 20V, Negative-QTOFsplash10-000i-0900000000-bc4e69bccb38d1b7ac512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 40V, Negative-QTOFsplash10-00kr-5900000000-be2de5c5660d4ed4b5762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 20V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 40V, Negative-QTOFsplash10-02t9-9700000000-a4696d84f76264ebd8a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 10V, Positive-QTOFsplash10-000i-0900000000-c195f03247d70f942ba62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 20V, Positive-QTOFsplash10-0670-8900000000-67f05b7b27768b2c2e1c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6-Trimethylphenol 40V, Positive-QTOFsplash10-01di-9200000000-8c4e16d62bdc2c9a32c12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010421
KNApSAcK IDC00052591
Chemspider ID10248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10698
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1163091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .