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Showing metabocard for (E)-2-octenal (HMDB0013809)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version3.6
Creation Date2012-05-18 15:59:03 UTC
Update Date2017-08-16 08:34:09 UTC
HMDB IDHMDB0013809
Secondary Accession Numbers
  • HMDB13809
Metabolite Identification
Common Name(E)-2-octenal
Description(E)-2-octenal is a flavoring ingredient for improving the aroma and flavor of cherries, dairy products, nuts, and meat. It is a colorless to slightly yellow liquid with fresh cucumber, fragrant herbs, banana leaf-like flavor. The boiling point of (E)-2-octenal (CAS 2548-87-0) is 84-86 degree Celcius, and when heated to decomposition it emits acrid smoke and irritating vapours.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Nameoct-2-enal
Traditional Name2-octenal
CAS Registry Number2548-87-0
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
DescriptionThis compound belongs to the class of chemical entities known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen 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
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Membrane (predicted from logP)
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 Solubility0.36 mg/mLALOGPS
logP2.92ALOGPS
logP2.54ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m3·mol-1ChemAxon
Polarizability15.65 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
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
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biofluid Locations
  • Feces
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
FecesDetected but not Quantified Newborn (0-30 days old)Both
Normal		 details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal		 details
UrineDetected but not Quantified Adult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
 details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB0013809
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID61748
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available