2-methylbutanal (PAMDB120280)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120280
Identification
Name: 2-methylbutanal
Description:A methylbutanal in which the methyl substituent is at position 2.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-Methylbutanal
  • 2-methylbutanal
  • 2-methylbutyraldehyde
  • 2-Methylbutyraldehyde
Chemical Formula: C5H10O
Average Molecular Weight: 86.133
Monoisotopic Molecular Weight: 86.073166
InChI Key: BYGQBDHUGHBGMD-UHFFFAOYSA-N
InChI:InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
CAS number: 57456-98-1
IUPAC Name:2-methylbutanal
Traditional IUPAC Name: 2-methylbutanal
SMILES:CCC(C)C=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic oxygen compounds
Sub ClassOrganooxygen compounds
Direct Parent Short-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • 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 Solubility21.0 mg/mLALOGPS
logP1.19ALOGPS
logP1.31ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)16.26ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.52 m3·mol-1ChemAxon
Polarizability10.14 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: 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, Positivesplash10-000i-9000000000-390a4b3c076ffaaa9654View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-cdf0813b6616fa1c4d43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0303b3443c166f727166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-390a4b3c076ffaaa9654View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-9000000000-cdf0813b6616fa1c4d43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-0303b3443c166f727166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-688dccbda58eb29796c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f57c47d0ebb97da44ae3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-6b04569d385f51b105d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-688dccbda58eb29796c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-f57c47d0ebb97da44ae3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9000000000-6b04569d385f51b105d7View in MoNA
MSMass Spectrum (Electron Ionization)splash10-056u-9000000000-b29f180de83837c2e156View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
References:
  • Poehlmann S, Schieberle P (2013)Characterization of the aroma signature of styrian pumpkin seed oil ( Cucurbita pepo subsp. pepo var. Styriaca) by molecular sensory science. Journal of agricultural and food chemistry 61, Pubmed: 23461409
  • Beck HC (2005)Branched-chain fatty acid biosynthesis in a branched-chain amino acid aminotransferase mutant of Staphylococcus carnosus. FEMS microbiology letters 243, Pubmed: 15667998
  • Sansone-Land A, Takeoka GR, Shoemaker CF (2014)Volatile constituents of commercial imported and domestic black-ripe table olives (Olea europaea). Food chemistry 149, Pubmed: 24295708
  • Feng Y, Su G, Zhao H, Cai Y, Cui C, Sun-Waterhouse D, Zhao M (2015)Characterisation of aroma profiles of commercial soy sauce by odour activity value and omission test. Food chemistry 167, Pubmed: 25148982
  • Aarthi R, Saranya R, Sankaran K (2014)2-methylbutanal, a volatile biomarker, for non-invasive surveillance of Proteus. Applied microbiology and biotechnology 98, Pubmed: 24281757
  • Durán-Guerrero E, Chinnici F, Natali N, Riponi C (2015)Evaluation of volatile aldehydes as discriminating parameters in quality vinegars with protected European geographical indication. Journal of the science of food and agriculture 95, Pubmed: 25315151
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
HMDBHMDB31526
CHEMSPIDER7012
PUBCHEM7284
CHEBI16182
LIGAND-CPDC02223
CAS96-17-3