3-methylbutanol (PAMDB120481)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120481
Identification
Name: 3-methylbutanol
Description:An alkyl alcohol that is butan-1-ol substituted by a methyl group at position 3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1-HYDROXY-3-METHYLBUTANE
  • 2-methyl-4-butanol
  • 3-methyl-1-butanol
  • 3-Methylbutanol
  • 3-methylbutanol
  • alcool isoamylique
  • i-amyl alcohol
  • Iso-amylalkohol
  • Isoamyl alcohol
  • isoamylol
  • isobutylcarbinol
  • isopentan-1-ol
  • isopentanol
  • Isopentyl alcohol
  • Isopentylalkohol
  • primary isoamyl alcohol
Chemical Formula: C5H12O
Average Molecular Weight: 88.149
Monoisotopic Molecular Weight: 88.08881
InChI Key: PHTQWCKDNZKARW-UHFFFAOYSA-N
InChI:InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
CAS number: 123-51-3
IUPAC Name:3-methylbutan-1-ol
Traditional IUPAC Name: isoamyl alcohol
SMILES:CC(CCO)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassAlcohols and polyols
Direct Parent Primary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:0
Melting point: -117.2 °C
Experimental Properties:
PropertyValueReference
Melting Point-117.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.7 mg/mL at 25 °CNot Available
LogP1.16HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility38.0 mg/mLALOGPS
logP1.33ALOGPS
logP1.09ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)17.17ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.68 m3·mol-1ChemAxon
Polarizability11.03 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-methylbutanol + NAD+ → Hydrogen ion + 3-methylbutanal + NADH
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-7bbd6dbb0b9915076ca1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c74cb455e67c059f399cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-f827e13ae4abb1b14fbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9000000000-7bbd6dbb0b9915076ca1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c74cb455e67c059f399cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-f827e13ae4abb1b14fbbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7264596be9d872886688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9000000000-cc98e6ceeea595509f4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-c1813a13047771c3400aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7264596be9d872886688View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9000000000-cc98e6ceeea595509f4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-c1813a13047771c3400aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-370bf1c231476fa54243View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
References:
  • Zhu FM, Du B, Li J (2014)Aroma enhancement and enzymolysis regulation of grape wine using ß-glycosidase. Food science & nutrition 2, Pubmed: 24804072
  • Dourtoglou V, Antonopoulos A, Dourtoglou T, Lalas S (2014)Discrimination of varietal wines according to their volatiles. Food chemistry 159, Pubmed: 24767042
  • Dong L, Hou Y, Li F, Piao Y, Zhang X, Zhang X, Li C, Zhao C (2015)Characterization of volatile aroma compounds in different brewing barley cultivars. Journal of the science of food and agriculture 95, Pubmed: 24862930
  • Park HJ, Lee SM, Song SH, Kim YS (2013)Characterization of volatile components in makgeolli, a traditional Korean rice wine, with or without pasteurization, during storage. Molecules (Basel, Switzerland) 18, Pubmed: 23698045
  • Filannino P, Cardinali G, Rizzello CG, Buchin S, De Angelis M, Gobbetti M, Di Cagno R (2014)Metabolic responses of Lactobacillus plantarum strains during fermentation and storage of vegetable and fruit juices. Applied and environmental microbiology 80, Pubmed: 24487533
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB06007
DRUGBANKDB02296
CHEMSPIDER13500715
PUBCHEM31260
LIGAND-CPDC07328
CHEBI15837