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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:41 UTC
Update Date2019-07-23 06:08:16 UTC
HMDB IDHMDB0031220
Secondary Accession Numbers
  • HMDB31220
Metabolite Identification
Common Name2-Ethylbutanal
Description2-Ethylbutanal is found in cereals and cereal products. 2-Ethylbutanal occurs in canned foods, bread crusts, melon, french fries, maize and scallops. 2-Ethylbutanal is a flavouring ingredien
Structure
Data?1563862096
Synonyms
ValueSource
2-Ethyl-butyraldehydeChEMBL
(C2H5)2CHCHOHMDB
2-Ethyl-butanalHMDB
2-EthylbutyraldehydeHMDB
2-Ethylbutyraldehyde, 8ciHMDB
2-Ethylbutyric aldehydeHMDB
2-Ethylbutyric aledhydeHMDB
3-FormylpentaneHMDB
Aldehyde 2-ethylbutyriqueHMDB
alpha-EthylbutanalHMDB
alpha-EthylbutyraldehydeHMDB
Diethyl acetaldehydeHMDB
DiethylacetaldehydeHMDB
Ethyl butyraldehydeHMDB
EthylbutyraldehydeHMDB
FEMA 2426HMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name2-ethylbutanal
Traditional Name2-ethylbutyraldehyde
CAS Registry Number97-96-1
SMILES
CCC(CC)C=O
InChI Identifier
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyUNNGUFMVYQJGTD-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydrocarbon derivatives. These are derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. THey contain at least one carbon atom and heteroatom.
KingdomOrganic compounds
Super ClassHydrocarbon derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentHydrocarbon derivatives
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-89 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.42 g/LALOGPS
logP2.19ALOGPS
logP1.75ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)16.91ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.12 m³·mol⁻¹ChemAxon
Polarizability12.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d8JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9100000000-80dbc313754ce02e030dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-932c4367841549194e34JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-8900000000-6c841059bf6e4bb681d5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kjl-9000000000-28b96cc7b484d2f1ba74JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-fa2a8ab2847ca8b1a05cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-38ba5ad9a87db9df200fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xv-9000000000-58af1e1c1ec5b89cadceJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b9076a81837e5906d19fJSpectraViewer | 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 IDFDB003244
KNApSAcK IDNot Available
Chemspider ID7081
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7359
PDB IDNot Available
ChEBI ID121474
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.. .