Record Information
Version1.0
Creation date2010-04-08 22:05:43 UTC
Update date2019-11-26 02:58:42 UTC
Primary IDFDB003244
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number97-96-1
Structure
Thumb
Synonyms
SynonymSource
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
α-ethylbutyraldehydebiospider
2-Ethylbutyraldehyde [UN1178] [Flammable liquid]biospider
2-Ethylbutyraldehyde, 8CIdb_source
Alpha-ethylbutanalbiospider
Alpha-ethylbutyraldehydebiospider
Butanal, 2-ethyl-biospider
Butyraldehyde, 2-ethyl-biospider
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O
IUPAC name2-ethylbutanal
InChI IdentifierInChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyUNNGUFMVYQJGTD-UHFFFAOYSA-N
Isomeric SMILESCCC(CC)C=O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.95%; H 12.08%; O 15.97%DFC
Melting PointMp -89°DFC
Boiling PointBp 117-119°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.81DFC
Refractive IndexNot Available
Spectra
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-932c4367841549194e34JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-8900000000-6c841059bf6e4bb681d5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kjl-9000000000-28b96cc7b484d2f1ba74JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-fa2a8ab2847ca8b1a05cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-38ba5ad9a87db9df200fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xv-9000000000-58af1e1c1ec5b89cadceJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b9076a81837e5906d19fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID7081
ChEMBL IDCHEMBL273782
KEGG Compound IDNot Available
Pubchem Compound ID7359
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31220
CRC / DFC (Dictionary of Food Compounds) IDCTW78-F:CTW78-F
EAFUS ID1157
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022381
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference