2-DODECENAL (CHEM005500)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:56 UTC
Update Date2016-11-09 01:09:33 UTC
Accession NumberCHEM005500
Identification
Common Name2-DODECENAL
ClassSmall Molecule
DescriptionA trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-DodecenalChEBI
(e)-2-Dodecen-1-alChEBI
(e)-Dodec-2-en-1-alChEBI
EryngialChEBI
trans-2-DodecenalChEBI
trans-Dodec-2-enalChEBI
beta-Octyl acroleinHMDB
FEMA 2402HMDB
Chemical FormulaC12H22O
Average Molecular Mass182.303 g/mol
Monoisotopic Mass182.167 g/mol
CAS Registry Number4826-62-4
IUPAC Name(2E)-dodec-2-enal
Traditional Name2-dodecenal
SMILESCCCCCCCCC\C=C\C=O
InChI IdentifierInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
InChI KeySSNZFFBDIMUILS-ZHACJKMWSA-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 Solubility0.0018 g/LALOGPS
logP5.45ALOGPS
logP4.32ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.85 m³·mol⁻¹ChemAxon
Polarizability24.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-015a-9200000000-c8704be9c204f2d754e1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-4dc76ede28b141e9efc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-7900000000-de040f116ea09864be16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-61a280513bd69a3d7ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-04bd31aa402194db967aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-10d774b94ec0a40602baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9500000000-b50acd6312b72bb997f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2d87f53c30e614a48654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-de94a530c192b4f2d4aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9300000000-ec15b7dae8b5391862f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o1-9000000000-478508827b016c13ac6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0api-9000000000-ee30b735c1a4330977f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2732fa1aae6864aa468dSpectrum
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 IDHMDB0031020
FooDB IDFDB003013
Phenol Explorer IDNot Available
KNApSAcK IDC00055616
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4446482
ChEBI ID133741
PubChem Compound ID5283361
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=14194100
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15012807
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15161192
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15612802
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21062639
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24139239
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24243612
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25619643
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25870012
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26667677
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6483572
12.
13.
14.
15. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.