Record Information
Version1.0
Creation Date2016-06-03 12:41:21 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044923
Identification
Common Name1-phosphino-2,4,4-trimethylpentane
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC8H19P
Average Molecular Mass146.214 g/mol
Monoisotopic Mass146.122 g/mol
CAS Registry Number82164-75-8
IUPAC Name(2,4,4-trimethylpentyl)phosphane
Traditional Name(2,4,4-trimethylpentyl)phosphane
SMILESCC(CP)CC(C)(C)C
InChI IdentifierInChI=1S/C8H19P/c1-7(6-9)5-8(2,3)4/h7H,5-6,9H2,1-4H3
InChI KeyWKUJXKQEUURINH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassNot Available
Sub ClassNot Available
Direct ParentOrganophosphorus compounds
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organophosphorus 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 Solubility0.33 g/LALOGPS
logP3.65ALOGPS
logP2.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.37 m³·mol⁻¹ChemAxon
Polarizability17.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-ce33086e02b950fdaef9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5900000000-7f72ae8f78202e2e96d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-9100000000-3cf4a3afecf2d3e0a654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-65aa3e0e58c5a71ac121Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-415dc08a746ec5ff5b3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9600000000-aaeeb577aeb7ebb30c9aSpectrum
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 ID174255
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available