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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:31 UTC
Update Date2021-10-13 06:08:49 UTC
HMDB IDHMDB0030540
Secondary Accession Numbers
  • HMDB30540
Metabolite Identification
Common Name2,5-Dimethylphenol
Description2,5-Dimethylphenol belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. 2,5-Dimethylphenol is a sweet, bacon, and naphthyl tasting compound. 2,5-Dimethylphenol has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2,5-dimethylphenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,5-Dimethylphenol.
Structure
Data?1563862001
Synonyms
ValueSource
25-DimethylphenolChEMBL, HMDB
25-Dimethyl-phenolChEMBL, HMDB
1,2,5-XylenolHMDB
1,4-Dimethyl-2-hydroxybenzeneHMDB
1-Hydroxy-2,5-dimethylbenzeneHMDB
2,5'-XylenolHMDB
2,5-Dimethyl phenolHMDB
2,5-Dimethyl-phenolHMDB
2,5-XylenolHMDB
2,5-Xylenol, 8ciHMDB
2-Hydroxy-P-xyleneHMDB
3,6-DimethylphenolHMDB
3,6-XylenolHMDB
6-Methyl-m-cresolHMDB
FEMA 3595HMDB
Hydroxy-P-xyleneHMDB
P-2-XylenolHMDB
P-XylenolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name2,5-dimethylphenol
Traditional Name2,5-dimethylphenol
CAS Registry Number95-87-4
SMILES
CC1=CC(O)=C(C)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChI KeyNKTOLZVEWDHZMU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentp-Xylenols
Alternative Parents
Substituents
  • P-xylenol
  • P-xylene
  • O-cresol
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point71 - 73 °CNot Available
Boiling Point211.00 to 212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.54 mg/mL at 25 °CNot Available
LogP2.33Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.13 g/LALOGPS
logP10(2.35) g/LALOGPS
logP10(2.7) g/LChemAxon
logS10(-1.3) g/LALOGPS
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.12 m³·mol⁻¹ChemAxon
Polarizability13.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.30431661259
DarkChem[M-H]-122.79431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dimethylphenol,1TMS,#1CC1=CC=C(C)C(O[Si](C)(C)C)=C11196.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
2,5-Dimethylphenol,1TBDMS,#1CC1=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C11459.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-05i0-5900000000-0b63ea14970dee15cedb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-8900000000-1425cd74879c3086c0ba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-8900000000-1425cd74879c3086c0ba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-7900000000-836015716b2996224a2b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-3900000000-2d64127f5ece7e1ccc6f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-05i0-5900000000-0b63ea14970dee15cedb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-8900000000-1425cd74879c3086c0ba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-8900000000-1425cd74879c3086c0ba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-05fr-7900000000-836015716b2996224a2b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dimethylphenol EI-B (Non-derivatized)splash10-00di-3900000000-2d64127f5ece7e1ccc6f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-14ef861a632bd3f0618e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-6900000000-1f78f294a8d53461e0192017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethylphenol 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 - 2,5-Dimethylphenol 10V, Positive-QTOFsplash10-00di-0900000000-b8da4988f6af898d67e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 20V, Positive-QTOFsplash10-00di-3900000000-af0fc36345f6890749822016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 40V, Positive-QTOFsplash10-0kdi-9200000000-4fcd75637b64e3b4da232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-e85b46bbf9f892bcf76d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 20V, Negative-QTOFsplash10-00di-0900000000-1093825cba6916ba4ec42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 40V, Negative-QTOFsplash10-00di-9500000000-04ac034b2608ef8aad502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 10V, Positive-QTOFsplash10-00di-1900000000-493ff8252c0b6187420a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 20V, Positive-QTOFsplash10-056r-9400000000-b3eaab7808f03a68089d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 40V, Positive-QTOFsplash10-004i-9000000000-8d9e622c62072853b6092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 20V, Negative-QTOFsplash10-00di-7900000000-5d8b6aeb856295d7d8422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethylphenol 40V, Negative-QTOFsplash10-014i-9800000000-010cf97b5ac5d7fb7b802021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002413
KNApSAcK IDC00052609
Chemspider ID13839128
KEGG Compound IDNot Available
BioCyc IDCPD-16609
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7267
PDB IDNot Available
ChEBI ID421375
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005831
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.. .