Back to Compounds

Showing Compound 2,5-Dimethylphenol (FDB002413)

Record Information
Version1.0
Creation date2010-04-08 22:05:22 UTC
Update date2019-11-26 02:57:24 UTC
Primary IDFDB002413
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number95-87-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility6.13 g/LALOGPS
logP2.35ALOGPS
logP2.7ChemAxon
logS-1.3ALOGPS
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
Chemical FormulaC8H10O
IUPAC name2,5-dimethylphenol
InChI IdentifierInChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
InChI KeyNKTOLZVEWDHZMU-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(O)=C(C)C=C1
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
Classification
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-5900000000-0b63ea14970dee15cedbSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05fr-7900000000-836015716b2996224a2bSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-2d64127f5ece7e1ccc6fSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05i0-5900000000-0b63ea14970dee15cedbSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-8900000000-1425cd74879c3086c0baSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-05fr-7900000000-836015716b2996224a2bSpectrum
GC-MS2,5-Dimethylphenol, non-derivatized, GC-MS Spectrumsplash10-00di-3900000000-2d64127f5ece7e1ccc6fSpectrum
Predicted GC-MS2,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-14ef861a632bd3f0618eSpectrum
Predicted GC-MS2,5-Dimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-6900000000-1f78f294a8d53461e019Spectrum
Predicted GC-MS2,5-Dimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b8da4988f6af898d67e12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-af0fc36345f6890749822016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-4fcd75637b64e3b4da232016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-e85b46bbf9f892bcf76d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-1093825cba6916ba4ec42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9500000000-04ac034b2608ef8aad502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-493ff8252c0b6187420a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9400000000-b3eaab7808f03a68089d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-8d9e622c62072853b6092021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-99acd0a74fdc923b28382021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-7900000000-5d8b6aeb856295d7d8422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9800000000-010cf97b5ac5d7fb7b802021-09-24View Spectrum
NMRNot Available
ChemSpider ID13839128
ChEMBL IDCHEMBL192591
KEGG Compound IDNot Available
Pubchem Compound ID7267
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30540
CRC / DFC (Dictionary of Food Compounds) IDCLQ84-W:CLQ84-W
EAFUS ID3881
Dr. Duke IDP-XYLENOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005831
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
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).