Record Information
Version1.0
Creation date2011-09-21 00:11:39 UTC
Update date2015-10-09 22:27:45 UTC
Primary IDFDB022293
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetradecanedioic acid
DescriptionTetradecanedioic acid, also known as 1,14-tetradecanedioate or NSC 9504, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Tetradecanedioic acid.
CAS Number821-38-5
Structure
Thumb
Synonyms
SynonymSource
1,12-Dodecanedicarboxylic acidChEBI
1,14-Tetradecanedioic acidChEBI
Dodecamethylenedicarboxylic acidChEBI
NSC 9504ChEBI
Tetradecane-1,14-dioic acidChEBI
1,12-DodecanedicarboxylateGenerator
1,14-TetradecanedioateGenerator
DodecamethylenedicarboxylateGenerator
Tetradecane-1,14-dioateGenerator
TetradecanedioateGenerator
TetradecanedicarboxylateHMDB
Tetradecanedicarboxylic acidHMDB
Tetradecanedioic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP3.63ALOGPS
logP4.05ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity69.55 m³·mol⁻¹ChemAxon
Polarizability31.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H26O4
IUPAC nametetradecanedioic acid
InChI IdentifierInChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
InChI KeyHQHCYKULIHKCEB-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCCCCCCCCCCCC(O)=O
Average Molecular Weight258.3538
Monoisotopic Molecular Weight258.18310932
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
GC-MSTetradecanedioic acid, 2 TMS, GC-MS Spectrumsplash10-0gea-5931000000-7d708613c692157ca720Spectrum
GC-MSTetradecanedioic acid, non-derivatized, GC-MS Spectrumsplash10-0gea-5931000000-7d708613c692157ca720Spectrum
Predicted GC-MSTetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06to-2900000000-09da70a8cbdaf5efb1eeSpectrum
Predicted GC-MSTetradecanedioic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-8792000000-ed152a72b2036b1e463aSpectrum
Predicted GC-MSTetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetradecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetradecanedioic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetradecanedioic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetradecanedioic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-0a4i-0090000000-68cf7f448aa88f51f1fdSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-000j-1590000000-617ed9d896a7b93f24b2Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0a4r-7090000000-b1a301623bc52c836e52Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0090000000-54e68e29d3fdf7badb46Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r7-1980000000-d0bd64117d133e967026Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbl-6900000000-d2da62ee3049acfbecb0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-9f8937fcc871a66736d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0090000000-832aea5a1ccea7a25241Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9220000000-d36f64ab6fa1af70a412Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0590000000-3311683356eaf5ac613bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mw-9740000000-800bffa13a66b1ce3634Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9100000000-5ee74e2123cc109c39f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-da808ed15b9927bca9a9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-0e4998477f65560e24b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-8920000000-d02f76466c638d083970Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID12630
ChEMBL IDNot Available
KEGG Compound IDC11002
Pubchem Compound ID13185
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00872
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference