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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:31 UTC
Update Date2018-05-19 23:36:32 UTC
HMDB IDHMDB0061882
Secondary Accession Numbers
  • HMDB61882
Metabolite Identification
Common Name3-Methyl-1-penten-3-ol
Description3-Methyl-1-penten-3-ol 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 ). 3-Methyl-1-penten-3-ol is slightly soluble (in water) and an extremely weak acidic (essentially neutral) compound (based on its pKa). 3-Methyl-1-penten-3-ol has been primarily detected in saliva.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name3-methylpent-1-en-3-ol
Traditional Name1-penten-3-ol, 3-methyl-
CAS Registry NumberNot Available
SMILES
CCC(C)(O)C=C
InChI Identifier
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
InChI KeyHFYAEUXHCMTPOL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tertiary alcohols. These 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
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.16 g/LALOGPS
logP1.44ALOGPS
logP1.43ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)18.31ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31 m³·mol⁻¹ChemAxon
Polarizability11.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9000000000-d0a6e6ee6c1d70eae5f8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9300000000-6bc196d56708dbd1359dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9700000000-cc4fa8f4818ad029f75fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9400000000-d37dc530e3fffb761d26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9000000000-ccc01182636b85ea7123View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7474e079634af83a9c7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f88e3569d575b90c54cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gis-9000000000-9c9bb474f421c5b83b30View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13519
PDB IDNot Available
ChEBI ID88375
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Dijkstra FY, Wiken TO: Studies on mushroom flavours 2. Flavour compounds in coprinus comatus. Z Lebensm Unters Forsch. 1976;160(3):263-9. [PubMed:988687 ]
  2. Van Lier JE, Da Costa AL, Smith LL: Cholesterol autoxidation: identification of the volatile fragments. Chem Phys Lipids. 1975 Aug;14(4):327-35. [PubMed:1175253 ]
  3. Miller A 3rd, Scanlan RA, Lee JS, Libbey LM, Morgan ME: Volatile compounds produced in sterile fish muscle (Sebastes melanops) by Pseudomonas perolens. Appl Microbiol. 1973 Feb;25(2):257-61. [PubMed:4694344 ]
  4. Bernard F, Daele V, Mellouki A, Sidebottom H: Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals. J Phys Chem A. 2012 Jun 21;116(24):6113-26. doi: 10.1021/jp211355d. Epub 2012 Feb 29. [PubMed:22316013 ]
  5. Tang R, Zhang JP, Zhang ZN: Electrophysiological and behavioral responses of male fall webworm moths (Hyphantria cunea) to Herbivory-induced mulberry (Morus alba) leaf volatiles. PLoS One. 2012;7(11):e49256. doi: 10.1371/journal.pone.0049256. Epub 2012 Nov 14. [PubMed:23166622 ]
  6. James H. Babler, 'Ethyl Z- and E-2-vinyl-2-methylcyclobutanecarboxylate.' U.S. Patent US3994953, issued November 30, 1976. [Link]
  7. Michael Rosenberger, '1-(2,6,6-Trimethyl-3-hydroxy or lower alkanoyloxycyclohexen-1-yl)-3-methyl-4-penten-1-yn-3-ol compound.' U.S. Patent US4045476, issued October, 1974. [Link]
  8. Teodor Lukac, Erich Widmer, Reinhard Zell, 'Process for producing cyclohexenes.' U.S. Patent US4323711, issued May, 1980. [Link]