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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:25:49 UTC
Update Date2023-02-21 17:23:30 UTC
HMDB IDHMDB0033676
Secondary Accession Numbers
  • HMDB33676
Metabolite Identification
Common Name(±)-3-Methyl-1-pentanol
Description(±)-3-Methyl-1-pentanol, also known as 3-ethylbutanol or 3-methyl-(+/-)-1-pentanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-3-Methyl-1-pentanol is considered to be a fatty alcohol lipid molecule. (±)-3-Methyl-1-pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. (±)-3-Methyl-1-pentanol is a cocoa, cognac, and fruity tasting compound. (±)-3-Methyl-1-pentanol has been detected, but not quantified, in cornmints.
Structure
Thumb
Synonyms
ValueSource
3-EthylbutanolChEBI
2-Ethyl-4-butanolHMDB
3-Ethyl-1-butanolHMDB
3-Methyl-(.+/-.)-1-pentanolHMDB
3-Methyl-1-pentanolHMDB
3-Methylpentan-1-olHMDB
3-MethylpentanolHMDB
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Name3-methylpentan-1-ol
Traditional Name3-methyl-1-pentanol
CAS Registry Number20281-83-8
SMILES
CCC(C)CCO
InChI Identifier
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChI KeyIWTBVKIGCDZRPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point151.00 to 152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11950 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.702 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008173
KNApSAcK IDC00035792
Chemspider ID11024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11508
PDB IDNot Available
ChEBI ID87381
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011821
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.. .