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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:43 UTC
Update Date2019-07-23 06:14:31 UTC
HMDB IDHMDB0033854
Secondary Accession Numbers
  • HMDB33854
Metabolite Identification
Common NameIsoprenyl alcohol
DescriptionIsoprenyl alcohol is found in blackcurrant. Isoprenyl alcohol is a flavour ingredient. Isoprenyl alcohol is present in ylang ylang, orange juice, lemon juice, pineapple and other fruits.
Structure
Data?1563862471
Synonyms
ValueSource
1, 1-Dimethyl-2-propenolHMDB
1, 1-Dimethylallyl alcoholHMDB
1,1-Dimethyl-2-propanolHMDB
1,1-Dimethyl-2-propenolHMDB
1,1-Dimethylallyl alcholHMDB
1,1-Dimethylallyl alcoholHMDB
2-Methyl but-3-ene-2-olHMDB
2-Methyl-2-hydroxy-3-buteneHMDB
2-Methyl-3-buten-2-olHMDB
2-Methyl-3-buten-2-yl alcoholHMDB
2-Methyl-3-butene-2-olHMDB
2-Methylbut-3-en-2-olHMDB
3-Butyn-2-ol, 2-methyl- (8ci,9ci)HMDB
3-Hydroxy-3-methyl-1-buteneHMDB
3-Hydroxy-3-methylbuteneHMDB
3-Methyl-1-buten-3-olHMDB
3-Methyl-1-butene-3-olHMDB
3-Methyl-buten-(1)-ol-(3)HMDB
alpha,alpha-Dimethylallyl alcoholHMDB
CH2=chc(CH3)2ohHMDB
DimethylvinylcarbinolHMDB
DimethylvinylmethanolHMDB
MethylbutenolHMDB
VinyldimethylcarbinolHMDB
3-Hydroxy-3-methylbutene, titanium saltMeSH
3-Hydroxy-3-methylbutene, tantalum saltMeSH
3-Hydroxy-3-methylbutene, aluminum saltMeSH
3-Hydroxy-3-methylbutene, geranium (4+) saltMeSH
3-Hydroxy-3-methylbutene, niobium (5+) saltMeSH
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name2-methylbut-3-en-2-ol
Traditional Name3-buten-2-ol, 2-methyl-
CAS Registry Number115-18-4
SMILES
CC(C)(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChI KeyHNVRRHSXBLFLIG-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tertiary alcohols. These 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-28 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility29.4 g/LALOGPS
logP1.2ALOGPS
logP0.91ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)17.84ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.48 m³·mol⁻¹ChemAxon
Polarizability10.07 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-d70a3ec2038d4a4bacffJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-009f-9300000000-efc01b641b807f346e9aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-86a9d9f2cfe6736f75f5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-1d12d0cf92a49c0e5205JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-832cf6ed4f4d38085021JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-91737f48e8c01dd76f40JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9000000000-7258d8b666127480a11fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-5c162d0dd2c1dc8d99edJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-8dbe4fbdeca8fb3eb68eJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012034
KNApSAcK IDC00035905
Chemspider ID7959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8257
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.. .