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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:42 UTC
Update Date2019-07-23 06:23:04 UTC
HMDB IDHMDB0037150
Secondary Accession Numbers
  • HMDB37150
Metabolite Identification
Common Name2-Ethyl-2-heptenal
Description2-Ethyl-2-heptenal, also known as fema 2438, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Ethyl-2-heptenal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethyl-2-heptenal is a green and sharp tasting compound. Outside of the human body, 2-Ethyl-2-heptenal has been detected, but not quantified in, fruits and nuts. This could make 2-ethyl-2-heptenal a potential biomarker for the consumption of these foods.
Structure
Data?1563862984
Synonyms
ValueSource
2-Ethyl-3-butylacroleinHMDB
alpha-Ethyl-beta-butylacroleinHMDB
FEMA 2438HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(2Z)-2-ethylhept-2-enal
Traditional Name(2Z)-2-ethylhept-2-enal
CAS Registry Number10031-88-6
SMILES
CCCC\C=C(\CC)C=O
InChI Identifier
InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7-
InChI KeyRKQKOUYEJBHOFR-CLFYSBASSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP3.08ALOGPS
logP2.93ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.8 m³·mol⁻¹ChemAxon
Polarizability17.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r6-9300000000-5fe49d895234bcf8e9ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-1962d78609776de696e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9400000000-4369a6cbcf6ef2b84ee1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-8c2ec895e969ea50795cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d1e6ddb67427ba5330bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-0900000000-f0ca18f53a3daf748225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9600000000-ebe08e00f8c5af984caeSpectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016145
KNApSAcK IDNot Available
Chemspider ID10701919
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21947120
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .