Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:48 UTC
Update Date2021-10-13 07:02:14 UTC
HMDB IDHMDB0037152
Secondary Accession Numbers
  • HMDB37152
Metabolite Identification
Common Name2-Ethylidenehexanal
Description2-Ethylidenehexanal 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-Ethylidenehexanal is a cooked and roasted tasting compound. Based on a literature review very few articles have been published on 2-Ethylidenehexanal.
Structure
Data?1563862985
Synonyms
ValueSource
2-Butyl-2-butenalHMDB
2-Ethylidene-hexanalHMDB
2-EthylidinehexanalHMDB
FEMA 3392HMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name(2E)-2-ethylidenehexanal
Traditional Name(2E)-2-ethylidenehexanal
CAS Registry Number25409-08-9
SMILES
CCCC\C(=C/C)C=O
InChI Identifier
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4+
InChI KeyRAPHJZMCZKGDSB-XBXARRHUSA-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point50.00 °C. @ 13.50 mm HgThe Good Scents Company Information System
Water Solubility548.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.718 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP10(2.8) g/LALOGPS
logP10(2.49) g/LChemAxon
logS10(-2) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.2 m³·mol⁻¹ChemAxon
Polarizability15.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.08731661259
DarkChem[M-H]-126.99231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylidenehexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9100000000-b29f3012cdfb58aaff5b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylidenehexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethylidenehexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 10V, Positive-QTOFsplash10-004i-2900000000-80ef0394983678c557722016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 20V, Positive-QTOFsplash10-056r-9500000000-eb37aab6b3dca62535d82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 40V, Positive-QTOFsplash10-0k96-9000000000-9e535b165d6669dd10132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 10V, Negative-QTOFsplash10-004i-0900000000-d1d280cdba4c012236cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 20V, Negative-QTOFsplash10-004i-3900000000-2f64ae90dc031afb825d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 40V, Negative-QTOFsplash10-00mn-9100000000-23803a18abc9500e150c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 10V, Positive-QTOFsplash10-0a4i-9000000000-5927a8f8b3073aa7e8c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 20V, Positive-QTOFsplash10-0api-9000000000-6ac0874edf8c4cb09e9b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 40V, Positive-QTOFsplash10-0aor-9000000000-edf6d22ba3faff36345f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 10V, Negative-QTOFsplash10-004j-4900000000-209f813f878ea7e7deae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 20V, Negative-QTOFsplash10-004j-9600000000-acb6cd9869fa6b252fa32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethylidenehexanal 40V, Negative-QTOFsplash10-0gc0-9000000000-94b2ac66f209ac1419dd2021-09-24Wishart LabView Spectrum
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 IDFDB016147
KNApSAcK IDNot Available
Chemspider ID10304630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463946
PDB IDNot Available
ChEBI ID172020
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013161
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.. .