Record Information
Version1.0
Creation Date2016-05-19 03:05:34 UTC
Update Date2016-11-09 01:14:00 UTC
Accession NumberCHEM009470
Identification
Common NameTriisopropyl phosphite
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Triisopropyl phosphiteMeSH
TriisopropylphosphiteMeSH
Phosphorous acid, triisopropyl esterMeSH
Chemical FormulaC9H21O3P
Average Molecular Mass208.238 g/mol
Monoisotopic Mass208.123 g/mol
CAS Registry Number116-17-6
IUPAC Nametris(propan-2-yl) phosphite
Traditional Nametriisopropyl phosphite
SMILESCC(C)OP(OC(C)C)OC(C)C
InChI IdentifierInChI=1S/C9H21O3P/c1-7(2)10-13(11-8(3)4)12-9(5)6/h7-9H,1-6H3
InChI KeySJHCUXCOGGKFAI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trialkylphosphites. These are organic compounds containing a phosphorous acid, which is tri-esterified with alkyl groups.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassTrialkylphosphites
Sub ClassNot Available
Direct ParentTrialkylphosphites
Alternative Parents
Substituents
  • Trialkylphosphite
  • Organic phosphite
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility2.35 g/LALOGPS
logP2.62ALOGPS
logP3.17ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)1.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.48 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01di-0900000000-cefd26c34e61c140b1f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-e4ed0878717e7679afc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-b7ba3ec6844e69b98156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0390000000-58df52659d29bfec0205Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-1950000000-8598101922198c262701Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-3900000000-11251efbe51aab853452Spectrum
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 ID8304
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available