2-DECENAL (CHEM005286)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:00:09 UTC
Update Date2016-11-09 01:09:31 UTC
Accession NumberCHEM005286
Identification
Common Name2-DECENAL
ClassSmall Molecule
DescriptionA dec-2-enal in which the olefinic double bond has E configuration.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-DecenalChEBI
(e)-2-DecenalChEBI
t-2-DCAChEBI
trans-2-DecenalChEBI
trans-Dec-2-enalChEBI
Dec-2-enalHMDB
FEMA 2366HMDB
DecenalMeSH
Chemical FormulaC10H18O
Average Molecular Mass154.249 g/mol
Monoisotopic Mass154.136 g/mol
CAS Registry Number3913-71-1
IUPAC Name(2E)-dec-2-enal
Traditional Name2-decenal
SMILESCCCCCCC\C=C\C=O
InChI IdentifierInChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
InChI KeyMMFCJPPRCYDLLZ-CMDGGOBGSA-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP4.32ALOGPS
logP3.43ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.65 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-9813bb4d7d8bd9566af9Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-9813bb4d7d8bd9566af9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ru-9100000000-4be45a3be8feea63a34eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-b39855af9650cd9e0fe9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9800000000-2cba50c73b55e354b684Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-4273ca5d05cf1107fc5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-bee6984a7ca56808b4a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-e1c0c9421f04e7558c79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-9dde7590d57e1ad399e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c62eabf2a7d6a476bcf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-8946cde583bf019b9a38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-8daa175cab5d54616e86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067i-9000000000-1f0ea4794703331e59a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9000000000-807ba16a0d8fbaed3f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-a348c3d7f11e746094aaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030999
FooDB IDFDB002987
Phenol Explorer IDNot Available
KNApSAcK IDC00029330
BiGG IDNot Available
BioCyc IDCPD-13003
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Decenal
Chemspider ID4446466
ChEBI ID133455
PubChem Compound ID5283345
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16216463
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18605734
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20164502
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24552061
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25619643
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=27656692
7.
8.
9.
10. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.