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Showing Compound (Z)-4-Dodecenal (FDB009339)

Record Information
Version1.0
Creation date2010-04-08 22:08:32 UTC
Update date2018-05-28 23:22:48 UTC
Primary IDFDB009339
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-4-Dodecenal
Description(Z)-4-Dodecenal belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, (Z)-4-dodecenal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on (Z)-4-Dodecenal.
CAS Number21944-98-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e)-Tridec-4-enalHMDB
Z-4-DodecenalHMDB
(E)-tridec-4-enalbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00086 g/LALOGPS
logP5.67ALOGPS
logP4.4ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.47 m³·mol⁻¹ChemAxon
Polarizability26.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H24O
IUPAC name(4E)-tridec-4-enal
InChI IdentifierInChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h9-10,13H,2-8,11-12H2,1H3/b10-9+
InChI KeySMJHEMUFVYWLOU-MDZDMXLPSA-N
Isomeric SMILESCCCCCCCC\C=C\CCC=O
Average Molecular Weight196.3291
Monoisotopic Molecular Weight196.18271539
Classification
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(Z)-4-Dodecenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9400000000-c41d90935b9d258ec137Spectrum
Predicted GC-MS(Z)-4-Dodecenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-6d31c320e8e9970e7e622017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-7900000000-3aa5fc1eba782849da802017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-3cb2a9ce0ce44ed7175a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-d3ed12488c9a66537e3f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-9ff0e4774638096874af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-ea19ee928cbb4e97e6962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05o0-9100000000-7387a3db82877bf1be8d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9000000000-05eae06c55f0b13836d82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-84476ccce9f79e909afe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-95583d313ba2d4ace4b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-cfa6f3e1e0e4e8cabdcc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9500000000-00718cd26cdd21a59c482021-09-22View Spectrum
NMRNot Available
ChemSpider ID9151620
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10976419
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32247
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1075
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1054851
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference