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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, also known as (C2H5)2chcho or 3-formylpentane, belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 2-Ethylbutanal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethylbutanal is a sweet, cocoa, and ethereal tasting compound. Outside of the human body, 2-ethylbutanal has been detected, but not quantified in, several different foods, such as cereals and cereal products, fruits, mollusks, and potato. This could make 2-ethylbutanal a potential biomarker for the consumption of these foods.
Structure
Data?1563862096
Synonyms
ValueSource
2-Ethyl-butyraldehydeHMDB
(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
Description belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • 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)19.14ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ce9ff4aa35d72211f5d8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-ab1bb56147c11216dbd5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9100000000-80dbc313754ce02e030dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-932c4367841549194e34Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-8900000000-6c841059bf6e4bb681d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kjl-9000000000-28b96cc7b484d2f1ba74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-fa2a8ab2847ca8b1a05cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-38ba5ad9a87db9df200fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xv-9000000000-58af1e1c1ec5b89cadceSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b9076a81837e5906d19fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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
FooDB 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
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.. .