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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:19 UTC
Update Date2019-07-23 06:09:06 UTC
HMDB IDHMDB0031605
Secondary Accession Numbers
  • HMDB31605
Metabolite Identification
Common Name1-Penten-3-ol
Description1-Penten-3-ol is found in blackcurrant. 1-Penten-3-ol is isolated from soya (Glycine max), banana, orange juice or peel oil, raspberries, asparagus, shallot, crispbread, smoked fatty fish, scallops, roasted peanut, black and green tea (Thea sinensis) and other foods. 1-Penten-3-ol is a flavouring ingredien
Structure
Data?1563862146
Synonyms
ValueSource
1-Ethylallyl alcoholHMDB
1-Penten-3-ol (e)HMDB
1-Pentene-3-olHMDB
alpha-Ethylallyl alcoholHMDB
Ethyl vinyl carbinolHMDB
EthylvinylcarbinolHMDB
FEMA 3584HMDB
Penten-3-olHMDB
Vinyl ethyl carbinolHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepent-1-en-3-ol
Traditional Name1-penten-3-ol
CAS Registry Number616-25-1
SMILES
CCC(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
InChI KeyVHVMXWZXFBOANQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility90.1 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility54.5 g/LALOGPS
logP1.13ALOGPS
logP1.15ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)17.46ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.37 m³·mol⁻¹ChemAxon
Polarizability10.18 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar0-9000000000-060003f5465df3a7a553JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-231a05f5a8e181c5b645JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ar0-9000000000-060003f5465df3a7a553JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-231a05f5a8e181c5b645JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-045861471ae7fc462a18JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fu-9200000000-8c099686570b5f898b2dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9000000000-394ebb2f9c20ae088572JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9000000000-c39063f6319de2fb7ed3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9000000000-7ad6c3464a926950940eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-8f79399f8542f430f627JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-bf23b88c8cc11c5530e1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n0-9000000000-7346130b16fc117f146cJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-c717309ef4adac9bc2f7JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008240
KNApSAcK IDNot Available
Chemspider ID11525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12020
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .