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(all-Z)-8,11,14-Heptadecatrienal (FDB021256)

Record Information
Version1.0
Creation date2010-04-08 22:15:34 UTC
Update date2020-09-17 15:41:56 UTC
Primary IDFDB021256
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(all-Z)-8,11,14-Heptadecatrienal
Description(all-Z)-8,11,14-Heptadecatrienal 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. Based on a literature review a small amount of articles have been published on (all-Z)-8,11,14-Heptadecatrienal.
CAS Number56797-44-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP6.28ALOGPS
logP5.46ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity84.11 m³·mol⁻¹ChemAxon
Polarizability31.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H28O
IUPAC name(8E,11Z,14E)-heptadeca-8,11,14-trienal
InChI IdentifierInChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+
InChI KeyNIPNNUONNZABRE-BXPSWRNBSA-N
Isomeric SMILESCC\C=C\C\C=C/C\C=C\CCCCCCC=O
Average Molecular Weight248.4036
Monoisotopic Molecular Weight248.214015518
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.20%; H 11.36%; O 6.44%DFC
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(all-Z)-8,11,14-Heptadecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-6920000000-36ce012984b6daed2da7Spectrum
Predicted GC-MS(all-Z)-8,11,14-Heptadecatrienal, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1190000000-5f53b70f20471ae3bef42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ls-7960000000-7a54c1e65d6bba7af7af2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-7910000000-84cb2d2cf1eb306271722017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-0a5400985042292ea0ea2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1090000000-3f941a3f7019b5bf9f6e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9110000000-9c7bc9eca9d40a9d59912017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-1cd5462e3d6d0188b8952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-072769f5b205ab219ec42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tf-9800000000-5d2230a979d112ab0f552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-8950000000-4648f71d5dcbc56f90f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apm-9300000000-29bb2221542b00f745972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0563-9200000000-0948b5a704ecc0af5c812021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777560
ChEMBL IDNot Available
KEGG Compound IDC16343
Pubchem Compound ID62073
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41333
CRC / DFC (Dictionary of Food Compounds) IDNNX63-D:NNX64-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference