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Showing Compound (2E,4Z,7Z)-2,4,7-Tridecatrienal (FDB011608)

Record Information
Version1.0
Creation date2010-04-08 22:09:44 UTC
Update date2019-11-26 03:05:08 UTC
Primary IDFDB011608
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,4Z,7Z)-2,4,7-Tridecatrienal
Description(2E,4Z,7Z)-2,4,7-Tridecatrienal 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, (2E,4Z,7Z)-2,4,7-tridecatrienal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on (2E,4Z,7Z)-2,4,7-Tridecatrienal.
CAS Number13552-96-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(e,Z,Z)-2,4,7-TridecatrienalHMDB
(e,Z,Z)-Trideca-2,4,7-trienalHMDB
2-trans, 4-cis, 7-cis-TridecatrienalHMDB
2-trans,4-cis,7-cis-TridecatrienalHMDB
FEMA 3638HMDB
trans,cis,cis-2,4,7-TridecatrienalHMDB
(E,Z,Z)-2,4,7-Tridecatrienalbiospider
(E,Z,Z)-Trideca-2,4,7-trienalbiospider
2-trans, 4-cis, 7-cis-tridecatrienalbiospider
2,4,7-Tridecatrienal, (E,Z,Z)-biospider
2,4,7-Tridecatrienal, trans,cis,cis-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.09ALOGPS
logP4.04ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.68 m³·mol⁻¹ChemAxon
Polarizability23.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O
IUPAC name(2E,4E,7Z)-trideca-2,4,7-trienal
InChI IdentifierInChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9+,12-11+
InChI KeyBIXIZZVISIZZDM-DFHZKIAOSA-N
Isomeric SMILESCCCCC\C=C/C\C=C\C=C\C=O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
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
  • Enal
  • Alpha,beta-unsaturated 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 CompositionC 81.20%; H 10.48%; O 8.32%DFC
Melting PointNot Available
Boiling PointBp0.33 138°DFC
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(2E,4Z,7Z)-2,4,7-Tridecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9600000000-7ad33abc01daa482933aSpectrum
Predicted GC-MS(2E,4Z,7Z)-2,4,7-Tridecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-9730529b11a792764f8a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-8900000000-47214f12783cafcd06d52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9100000000-2b32129754a239e1bfe72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-25919a63d7686d36818f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-0900000000-3805114c37769821a7722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-b44b44e5254b28d675c92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05ru-9300000000-dd43769bf44a587aa1932021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aru-9100000000-eabe0e7c28052015ea762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05r3-9000000000-f8faaaecf77b4186dcec2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-5611552b2239aae023432021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-b79864d85d9e9deada892021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9500000000-a775c1c091d671bb029c2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4934666
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6429289
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33545
CRC / DFC (Dictionary of Food Compounds) IDGRR54-A:GRR55-B
EAFUS ID3727
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037201
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
citrus peel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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