9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester (CHEM010791)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:28:11 UTC
Update Date2016-11-09 01:14:16 UTC
Accession NumberCHEM010791
Identification
Common Name9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-[(9Z)-Octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoic acidGenerator
Pentaerythritol tetraoleic acidGenerator
Chemical FormulaC77H140O8
Average Molecular Mass1193.959 g/mol
Monoisotopic Mass1193.055 g/mol
CAS Registry Number19321-40-5
IUPAC Name3-[(9Z)-octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoate
Traditional Name3-[(9Z)-octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoate
SMILES[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
InChI IdentifierInChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChI KeyQTIMEBJTEBWHOB-PMDAXIHYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.7e-06 g/LALOGPS
logP10.02ALOGPS
logP27.05ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count72ChemAxon
Refractivity367.37 m³·mol⁻¹ChemAxon
Polarizability157.52 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0950000006-a4918bc196bbed2ce3cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02vi-1390002005-59ecbf25e475a29faf45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01e9-2490004004-a08c98efdd03b362ca03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-0960000001-97174a4a03f69c566251Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0190000012-64c921e6ed8ba2271613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1090000002-d471fe679bbcdd49c2d8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6436503
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available