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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:13:44 UTC
Update Date2023-02-21 17:25:08 UTC
HMDB IDHMDB0036166
Secondary Accession Numbers
  • HMDB36166
Metabolite Identification
Common Name2,3,4-Trimethyl-3-pentanol
Description2,3,4-Trimethyl-3-pentanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 2,3,4-Trimethyl-3-pentanol is a fruity tasting compound. 2,3,4-Trimethyl-3-pentanol has been detected, but not quantified in, alcoholic beverages and fruits. This could make 2,3,4-trimethyl-3-pentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3,4-Trimethyl-3-pentanol.
Structure
Thumb
Synonyms
ValueSource
1,1-DiisopropylethanolHMDB
DiisopropylmethylcarbinolHMDB
FEMA 3903HMDB
Chemical FormulaC8H18O
Average Molecular Weight130.2279
Monoisotopic Molecular Weight130.135765198
IUPAC Name2,3,4-trimethylpentan-3-ol
Traditional Name3-pentanol, 2,3,4-trimethyl-
CAS Registry Number3054-92-0
SMILES
CC(C)C(C)(O)C(C)C
InChI Identifier
InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3
InChI KeyPLSMHHUFDLYURK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point78.00 °C. @ 46.00 mm HgThe Good Scents Company Information System
Water Solubility1983 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.310 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB015020
KNApSAcK IDC00058075
Chemspider ID454012
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520484
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1457521
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.. .