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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:09 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032151
Secondary Accession Numbers
  • HMDB32151
Metabolite Identification
Common Name3,4-Dimethylphenol
Description3,4-Dimethylphenol, also known as 1,3,4-xylenol or 3,4-DMP, 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. 3,4-Dimethylphenol is a dry and flat tasting compound. 3,4-Dimethylphenol has been detected, but not quantified, in coffee and coffee products and herbs and spices. This could make 3,4-dimethylphenol a potential biomarker for the consumption of these foods. 3,4-Dimethylphenol is a potentially toxic compound.
Structure
Data?1563862226
Synonyms
ValueSource
1,2-Dimethyl-4-hydroxybenzeneChEBI
1,3,4-XylenolChEBI
3,4-DMPChEBI
4,5-DimethylphenolChEBI
4-Hydroxy-1,2-dimethylbenzeneChEBI
1,2,4-XylenolHMDB
1-Hydroxy-3, 4-dimethylbenzeneHMDB
1-Hydroxy-3,4-dimethylbenzeneHMDB
3, 4-XylenolHMDB
3,4-Dimethyl phenolHMDB
3,4-Dimethyl-phenolHMDB
3,4-XylenolHMDB
3,4-Xylenol, 8ciHMDB
4-Hydroxy-O-xyleneHMDB
Asym-O-xylenolHMDB
FEMA 3596HMDB
3,4-Dimethylphenol, potassium saltHMDB
3,4-Dimethylphenol, sodium saltHMDB
3,4-DimethylphenolMeSH
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name3,4-dimethylphenol
Traditional Name3,4-dimethylphenol
CAS Registry Number95-65-8
SMILES
CC1=CC=C(O)C=C1C
InChI Identifier
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChI KeyYCOXTKKNXUZSKD-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
  • O-xylene
  • Xylene
  • P-cresol
  • M-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point62 - 64 °CNot Available
Boiling Point227.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.76 mg/mL at 25 °CNot Available
LogP2.23Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.45 g/LALOGPS
logP2.41ALOGPS
logP2.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability13.91 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]+125.65431661259
DarkChem[M-H]-122.15931661259
DeepCCS[M+H]+127.17430932474
DeepCCS[M-H]-124.15130932474
DeepCCS[M-2H]-160.97930932474
DeepCCS[M+Na]+136.06930932474
AllCCS[M+H]+121.832859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+126.332859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-121.132859911
AllCCS[M+Na-2H]-123.132859911
AllCCS[M+HCOO]-125.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DimethylphenolCC1=CC=C(O)C=C1C2192.1Standard polar33892256
3,4-DimethylphenolCC1=CC=C(O)C=C1C1160.5Standard non polar33892256
3,4-DimethylphenolCC1=CC=C(O)C=C1C1181.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Dimethylphenol,1TMS,isomer #1CC1=CC=C(O[Si](C)(C)C)C=C1C1277.6Semi standard non polar33892256
3,4-Dimethylphenol,1TBDMS,isomer #1CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C1519.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-0ab9-4900000000-fb3dd3acd7e4d69492702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-0avi-5900000000-effbac24fad4c27cf9b62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-5900000000-208c80e9751e0ba311c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-7900000000-7e46063c7d13680bf6ac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-0ab9-4900000000-fb3dd3acd7e4d69492702018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-0avi-5900000000-effbac24fad4c27cf9b62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-5900000000-208c80e9751e0ba311c22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3,4-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-7900000000-7e46063c7d13680bf6ac2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-32a69f225ef7c70dfce62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00fu-8900000000-ed6ce6071268229387742017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dimethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-05fr-4900000000-7a4e8e3b435984a892f62014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 10V, Positive-QTOFsplash10-00di-0900000000-abc71f850acbf3735f8e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 20V, Positive-QTOFsplash10-00di-2900000000-5304f4b7823411c093d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 40V, Positive-QTOFsplash10-0zi0-9200000000-52e5b599c648a30fd4eb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-699b6f0392371e5d477d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 20V, Negative-QTOFsplash10-00di-0900000000-4fefc20e9390edcf67f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 40V, Negative-QTOFsplash10-00di-9700000000-1865323e874124d48f6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 10V, Positive-QTOFsplash10-00di-1900000000-1768f5d100e7d6ac0dd22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 20V, Positive-QTOFsplash10-0a4i-7900000000-df1c1a05ac515e234f9b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 40V, Positive-QTOFsplash10-0fvi-9000000000-da9f623210616a04673e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 20V, Negative-QTOFsplash10-00di-4900000000-a8ed7fe514ae00e181112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dimethylphenol 40V, Negative-QTOFsplash10-0fdo-9300000000-f2849129145ecb9433bf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDDB04052
Phenol Explorer Compound IDNot Available
FooDB IDFDB008879
KNApSAcK IDNot Available
Chemspider ID13839105
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,4-Xylenol
METLIN IDNot Available
PubChem Compound7249
PDB ID2MP
ChEBI ID39839
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036991
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.. .