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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:31 UTC
Update Date2021-09-14 15:43:40 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 an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866242
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
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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.16 g/LALOGPS
logP10(1.44) g/LALOGPS
logP10(1.43) g/LChemAxon
logS10(-1) 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+121.24231661259
DarkChem[M-H]-115.93631661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methyl-1-penten-3-olCCC(C)(O)C=C1108.6Standard polar33892256
3-Methyl-1-penten-3-olCCC(C)(O)C=C698.3Standard non polar33892256
3-Methyl-1-penten-3-olCCC(C)(O)C=C714.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methyl-1-penten-3-ol,1TMS,isomer #1C=CC(C)(CC)O[Si](C)(C)C854.6Semi standard non polar33892256
3-Methyl-1-penten-3-ol,1TBDMS,isomer #1C=CC(C)(CC)O[Si](C)(C)C(C)(C)C1085.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-penten-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9000000000-d0a6e6ee6c1d70eae5f82017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-penten-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-05dr-9300000000-6bc196d56708dbd1359d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-penten-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-1-penten-3-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 10V, Positive-QTOFsplash10-0f89-9700000000-cc4fa8f4818ad029f75f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 20V, Positive-QTOFsplash10-0f89-9400000000-d37dc530e3fffb761d262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 40V, Positive-QTOFsplash10-0159-9000000000-ccc01182636b85ea71232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 10V, Negative-QTOFsplash10-0002-9000000000-7474e079634af83a9c7f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 20V, Negative-QTOFsplash10-0002-9000000000-f88e3569d575b90c54cf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 40V, Negative-QTOFsplash10-0gis-9000000000-9c9bb474f421c5b83b302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 10V, Positive-QTOFsplash10-001i-9000000000-3dfc88347476242c610a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-bad4c6892413178913482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 40V, Positive-QTOFsplash10-0pb9-9000000000-60790068d6836dd5438c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 10V, Negative-QTOFsplash10-0002-9000000000-a2aafd1d28c0a81d52bd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 20V, Negative-QTOFsplash10-0002-9000000000-f2da8e1aee54f4802b7e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-1-penten-3-ol 40V, Negative-QTOFsplash10-0udi-9000000000-d87dbca58ba7da12318c2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 IDNot Available
Good Scents IDNot Available
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]