2-methylbutanol (PAMDB120331)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120331
Identification
Name: 2-methylbutanol
Description:A primary alcohol that is isopentane substituted by a hydroxy group at position 1.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-methyl butanol-1
  • 2-methyl-1-butanol
  • 2-methyl-n-butanol
  • 2-methylbutanol
  • 2-methylbutyl alcohol
  • active amyl alcohol
  • active primary amyl alcohol
  • CH3CH2CH(CH3)CH2OH
  • methyl-2-butan-1-ol
  • primary active amyl alcohol
  • sec-butylcarbinol
Chemical Formula: C5H12O
Average Molecular Weight: 88.149
Monoisotopic Molecular Weight: 88.08881
InChI Key: QPRQEDXDYOZYLA-UHFFFAOYSA-N
InChI:InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
CAS number: 1565-80-6
IUPAC Name:2-methylbutan-1-ol
Traditional IUPAC Name: 2-methyl-1-butanol
SMILES:CCC(CO)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Primary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility42.0 mg/mLALOGPS
logP1.24ALOGPS
logP1.17ChemAxon
logS-0.32ALOGPS
pKa (Strongest Acidic)17.5ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.61 m3·mol-1ChemAxon
Polarizability10.99 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
2-methylbutanol + NAD+ → Hydrogen ion + 2-methylbutanal + NADH
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-128169279e6dbc93647dView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dc20fc6a9edf20c015c0View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-c22c4d3aed422eaa3d6cView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-128169279e6dbc93647dView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-dc20fc6a9edf20c015c0View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-c22c4d3aed422eaa3d6cView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3755227e402feb51b4deView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-fcef5652b712c7416e06View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-52f93c4b7493a853c052View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3755227e402feb51b4deView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-fcef5652b712c7416e06View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-52f93c4b7493a853c052View in MoNA
    MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-354c4fb764d5125305e7View in MoNA
    1D NMR13C NMR SpectrumNot Available
    References
    References:
    • Baena-Ruano S, Santos-Dueñas IM, Mauricio JC, García-García I (2010)Relationship between changes in the total concentration of acetic acid bacteria and major volatile compounds during the acetic acid fermentation of white wine. Journal of the science of food and agriculture 90, Pubmed: 20812374
    • Amaro AL, Fundo JF, Oliveira A, Beaulieu JC, Fernández-Trujillo JP, Almeida DP (2013)1-methylcyclopropene effects on temporal changes of aroma volatiles and phytochemicals of fresh-cut cantaloupe. Journal of the science of food and agriculture 93, Pubmed: 22821412
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    HMDBHMDB31527
    CHEMSPIDER8398
    PUBCHEM8723
    CHEBI48945