ContaminantDB: Bis(2,4,4-Trimethylpentyl)-Phosphinic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:46:43 UTC

Update Date

2016-11-09 01:15:10 UTC

Accession Number

CHEM015246

Identification

Common Name

Bis(2,4,4-Trimethylpentyl)-Phosphinic acid

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyanex 272	MeSH
Bis(2,4,4-trimethylpentyl)phosphinic acid	MeSH

Chemical Formula

C₁₆H₃₅O₂P

Average Molecular Mass

290.428 g/mol

Monoisotopic Mass

290.237 g/mol

CAS Registry Number

83411-71-6

IUPAC Name

bis(2,4,4-trimethylpentyl)phosphinic acid

Traditional Name

bis(2,4,4-trimethylpentyl)phosphinic acid

SMILES

CC(CC(C)(C)C)CP(O)(=O)CC(C)CC(C)(C)C

InChI Identifier

InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18)

InChI Key

QUXFOKCUIZCKGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organophosphorus compounds. These are organic compounds containing the phosphorus atom.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organophosphorus compounds

Alternative Parents

Substituents

Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	5.13	ALOGPS
logP	4.52	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	84.87 m³·mol⁻¹	ChemAxon
Polarizability	34.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-297c454e936613a681d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-4c09634e16d95eb2cf86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-9600000000-f98759ce38cda45560b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0290000000-3b07adf6d23c9ce70a92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0930000000-edf04a34a93c52ba6255	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-6900000000-f1982fe05979099394fe	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

157898

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bis(2,4,4-Trimethylpentyl)-Phosphinic acid (CHEM015246)

Structure for CHEM015246: Bis(2,4,4-Trimethylpentyl)-Phosphinic acid