Showing metabocard for (E)-2-octenal (BMDB0096098)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:01:10 UTC
Update Date2020-04-22 18:56:03 UTC
BMDB IDBMDB0096098
Secondary Accession Numbers
  • BMDB96098
Metabolite Identification
Common Name(E)-2-octenal
Description(E)-2-octenal, also known as 2-octen-1-al or (2E)-oct-2-enal, 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. Based on a literature review very few articles have been published on (E)-2-octenal.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Octen-1-alChEBI
2-OctenalChEBI
Oct-2-en-1-alChEBI
(2E)-Oct-2-enalHMDB
(e)-2-Octen-1-alHMDB
(e)-Oct-2-enalHMDB
2-(e)-OctenalHMDB
2-trans-OctenalHMDB
Oct-(e)-2-enalHMDB
Oct-2(e)-enalHMDB
Octene-1-oxideHMDB
trans-2-Octen-1-alHMDB
trans-2-OctenalHMDB
trans-Oct-2-enalHMDB
trans-Octen-2-alHMDB
2-Octenal, (e)-isomerHMDB
2-Octenal, (Z)-isomerHMDB
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-2-enal
Traditional Name2-octenal
CAS Registry NumberNot Available
SMILES
[H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3
InChI KeyLVBXEMGDVWVTGY-UHFFFAOYSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP2.92ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-e3aee66f8b30ba754b49View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-90369d80f90b49483095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9700000000-cff7c8fbd5b50e5e3247View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2683c96c0442812272d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-103526bc6f30f2b245fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-e18bb5ca1350b17b698fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-0faef9b6735e39b917e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-9000000000-3396fa5220de0e2939d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-2635f56b442a7f92f08dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-d9f88be14d74c695b386View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b08da4d2091aa16d3bd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9100000000-bca2dcaa4070e3100f20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-bf01fbc2316de3c79c96View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013809
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004121
KNApSAcK IDC00029316
Chemspider ID16014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16900
PDB IDNot Available
ChEBI ID61725
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available