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Showing metabocard for 3-Methyl-3-buten-1-ol (HMDB0030126)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:56 UTC
Update Date2019-07-23 06:05:41 UTC
HMDB IDHMDB0030126
Secondary Accession Numbers
  • HMDB30126
Metabolite Identification
Common Name3-Methyl-3-buten-1-ol
Description3-Methyl-3-buten-1-ol, also known as methallylcarbinol or 3-isopentenyl alcohol, 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). Thus, 3-methyl-3-buten-1-ol is considered to be a fatty alcohol lipid molecule. A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. 3-Methyl-3-buten-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Methyl-3-buten-1-ol is a sweet and fruity tasting compound. Outside of the human body, 3-Methyl-3-buten-1-ol has been detected, but not quantified in, herbs and spices and sweet cherries. This could make 3-methyl-3-buten-1-ol a potential biomarker for the consumption of these foods.
Structure
Data?1563861941
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-1-buten-4-olChEBI
2-Methyl-4-hydroxy-1-buteneChEBI
2-Methyl-4-hydroxybut-1-eneChEBI
3-Isopentenyl alcoholChEBI
3-Methyl-3-butenolChEBI
Delta(3)-Isopentenyl alcoholChEBI
IsobutenylcarbinolChEBI
IsoprenolChEBI
Isopropenylethyl alcoholChEBI
MethallylcarbinolChEBI
Δ(3)-isopentenyl alcoholGenerator
3-Methylbut-3-en-1-olHMDB
Methallyl carbinolHMDB
Methyl-3-but-3-en-1-olHMDB
3-Methyl-3-buten-1-olChEBI
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name3-methylbut-3-en-1-ol
Traditional Name3-methyl-3-buten-1-ol
CAS Registry Number763-32-6
SMILES
CC(=C)CCO
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
InChI KeyCPJRRXSHAYUTGL-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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 Solubility140 g/LALOGPS
logP0.72ALOGPS
logP0.74ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.46 m³·mol⁻¹ChemAxon
Polarizability10.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-65046519755ab0c12786Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-9300000000-201d684a54cc4910ec05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9000000000-a685a2c14a5d8c9d1bdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-df3d7e91b7a717bbb5cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-1146c5f3e9d63f187630Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4df421c34a460c2d2a18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9000000000-9e62d4fc3d5ee93c9c4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-4082d15a4bd071298164Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB IDFDB001929
KNApSAcK IDNot Available
Chemspider ID12448
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12988
PDB IDNot Available
ChEBI ID62898
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .