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Record Information
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:31 UTC
Update Date2019-07-23 07:17:22 UTC
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 an extremely weak basic (essentially neutral) compound (based on its pKa).
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
InChI Identifier
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
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available

Biological location:

Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility9.16 g/LALOGPS
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
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9000000000-d0a6e6ee6c1d70eae5f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9300000000-6bc196d56708dbd1359dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9700000000-cc4fa8f4818ad029f75fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9400000000-d37dc530e3fffb761d26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-9000000000-ccc01182636b85ea7123Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7474e079634af83a9c7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f88e3569d575b90c54cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gis-9000000000-9c9bb474f421c5b83b30Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Normal Concentrations
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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]