Record Information
Version1.0
Creation date2010-04-08 22:10:08 UTC
Update date2019-11-26 03:06:38 UTC
Primary IDFDB012363
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
Description(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, also known as (2E,4E)-2,7-dimethylocta-2,4-dienedioate, 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 (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid.
CAS Number110107-15-8
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP1.88ALOGPS
logP1.95ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.08 m³·mol⁻¹ChemAxon
Polarizability20.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O4
IUPAC name(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid
InChI IdentifierInChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+
InChI KeyZBXYMKUZCWCGPC-BDWKERMESA-N
Isomeric SMILESCC(C\C=C\C=C(/C)C(O)=O)C(O)=O
Average Molecular Weight198.2158
Monoisotopic Molecular Weight198.089208936
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
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic 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:

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 60.59%; H 7.12%; O 32.29%DFC
Melting PointMp 124-126°DFC
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(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fi3-6900000000-12e7aff180eb1b681d0bSpectrum
Predicted GC-MS(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9221000000-c91ee355d3a349f31559Spectrum
Predicted GC-MS(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-25a79c8e005ceca5cfd52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fc1-3900000000-ad0c0ae1a8b982efac482016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9700000000-d309cc31171fd262fefe2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-db0c1e584ddfe751970e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0900000000-ce20476435b9c13fe4842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-9700000000-252575cdae89708d505a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-894d391d8374fa52e9a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-be85634741f23bab0b612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9200000000-fe7abad923fa8624e84d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0032-1900000000-f2ca447f4c25010b3a9b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-9000000000-03c17603534dbee984d92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9200000000-011f7880e95d942d86342021-09-23View Spectrum
NMRNot Available
ChemSpider ID9129733
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10954516
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34099
CRC / DFC (Dictionary of Food Compounds) IDHFY21-C:HGO06-K
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