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 3-isopentenyl alcohol or isobutenylcarbinol, 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. 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 (Prunus avium). This could make 3-methyl-3-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-3-buten-1-ol.
CAS Number763-32-6
Structure
Thumb
Synonyms
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
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methyl-3-butenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9000000000-65046519755ab0c12786Spectrum
Predicted GC-MS3-Methyl-3-butenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fdo-9300000000-201d684a54cc4910ec05Spectrum
Predicted GC-MS3-Methyl-3-butenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-9000000000-a685a2c14a5d8c9d1bdf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-df3d7e91b7a717bbb5cf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-1146c5f3e9d63f1876302016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4df421c34a460c2d2a182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9000000000-9e62d4fc3d5ee93c9c4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-4082d15a4bd0712981642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-2091e44a102d8284a8132021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-c50d222ce3e723f325f32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-9000000000-ab921754c5f17eba207b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-54ffab283e651cf7f7352021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-dc77836f077a88f26ad22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-3dfbb0e078d85a40f3cf2021-09-24View Spectrum
NMRNot Available
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference