Record Information
Version1.0
Creation date2010-04-08 22:05:10 UTC
Update date2019-11-26 02:56:46 UTC
Primary IDFDB001929
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-3-butenol
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. 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. 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.
CAS Number763-32-6
Structure
Thumb
Synonyms
SynonymSource
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
δ(3)-isopentenyl alcoholGenerator
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O
IUPAC name3-methylbut-3-en-1-ol
InChI IdentifierInChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
InChI KeyCPJRRXSHAYUTGL-UHFFFAOYSA-N
Isomeric SMILESCC(=C)CCO
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 132 oC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-65046519755ab0c12786JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-9300000000-201d684a54cc4910ec05JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9000000000-a685a2c14a5d8c9d1bdfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-df3d7e91b7a717bbb5cfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-1146c5f3e9d63f187630JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4df421c34a460c2d2a18JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9000000000-9e62d4fc3d5ee93c9c4dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-4082d15a4bd071298164JSpectraViewer
ChemSpider ID12448
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12988
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30126
CRC / DFC (Dictionary of Food Compounds) IDCBF22-H:CBF22-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046571
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference