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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:31 UTC
Update Date2023-02-21 17:19:38 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
Thumb
Synonyms
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
Physiological effect
Disposition
ProcessNot Available
Role
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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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.. .