Record Information
Version1.0
Creation date2010-04-08 22:10:58 UTC
Update date2018-05-29 01:08:29 UTC
Primary IDFDB013892
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4,7-Decatrienoic acid
Description2,4,7-Decatrienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2,4,7-Decatrienoic acid.
CAS Number78417-28-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP3.3ALOGPS
logP2.86ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.8 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O2
IUPAC name(2E,4E,7E)-deca-2,4,7-trienoic acid
InChI IdentifierInChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3+,7-6+,9-8+
InChI KeyVNIDZLOWFDROIW-SIRUGEDZSA-N
Isomeric SMILESCC\C=C\C\C=C\C=C\C(O)=O
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4,7-Decatrienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9600000000-2e8a6d76da9957565392Spectrum
Predicted GC-MS2,4,7-Decatrienoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9610000000-ff5d8d28e06e7008d659Spectrum
Predicted GC-MS2,4,7-Decatrienoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-715aad566fe485a2bd5b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avj-5900000000-fc2d9e8ed7479dc94a0f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy3-9000000000-579030827d1e38cfeb8f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f347429922ecb34d3cc42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-0900000000-20248431e0737172d1402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-36fd70d7ee0a430014c72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bc-9600000000-0e9d1f6939818e3d339f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0690-9000000000-abf47032559951eeb0d32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9000000000-825b39d6fe0b07c44dc12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-0900000000-090e446813dfb50cc5842021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-6900000000-4dec9c0df4fe3004b6752021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-5e970bceaf4c0e30b24d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID13953349
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID18916326
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35235
CRC / DFC (Dictionary of Food Compounds) IDJJO57-R:JJO57-R
EAFUS ID1168
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1582601
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference