bis(8-methylnonyl) phenylphosphonate (CHEM044204)

Record Information
Version1.0
Creation Date2016-06-03 11:52:32 UTC
Update Date2026-03-26 23:45:06 UTC
Accession NumberCHEM044204
Identification
Common Namebis(8-methylnonyl) phenylphosphonate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(8-methylnonyl) phenylphosphonic acidGenerator
Chemical FormulaC26H47O3P
Average Molecular Mass438.633 g/mol
Monoisotopic Mass438.326 g/mol
CAS Registry NumberNot Available
IUPAC Namebis(8-methylnonyl) phenylphosphonate
Traditional Namebis(8-methylnonyl) phenylphosphonate
SMILESCC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-28-30(27,26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3
InChI KeyPYBIVQKGIABWHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphonic acid diesters. These are organophosphorus compounds containing a diester derivative of phosphonic acid, with the general structure ROP(=O)OR' (R,R' = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid diesters
Direct ParentPhosphonic acid diesters
Alternative Parents
Substituents
  • Phosphonic acid diester
  • Benzenoid
  • Phosphonic acid ester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00011 g/LALOGPS
logP7.46ALOGPS
logP8.97ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity129.07 m³·mol⁻¹ChemAxon
Polarizability54.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
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 ID14251984
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References