ContaminantDB: 1-[hexyl(octyl)phosphoryl]octane

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:52:44 UTC

Update Date

2026-03-27 01:29:59 UTC

Accession Number

CHEM044207

Identification

Common Name

1-[hexyl(octyl)phosphoryl]octane

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₄₇OP

Average Molecular Mass

358.591 g/mol

Monoisotopic Mass

358.336 g/mol

CAS Registry Number

31160-66-4

IUPAC Name

1-[hexyl(octyl)phosphoryl]octane

Traditional Name

1-[hexyl(octyl)phosphoryl]octane

SMILES

CCCCCCCCP(=O)(CCCCCC)CCCCCCCC

InChI Identifier

InChI=1S/C22H47OP/c1-4-7-10-13-15-18-21-24(23,20-17-12-9-6-3)22-19-16-14-11-8-5-2/h4-22H2,1-3H3

InChI Key

MKEFGIKZZDCMQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organophosphine oxides. These are organic compounds containing the phosphine oxide group, with the general formula R3P=O or R3P+O-.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organic phosphines and derivatives

Sub Class

Organophosphine oxides

Direct Parent

Organophosphine oxides

Alternative Parents

Substituents

Organophosphine oxide
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	4.6e-05 g/L	ALOGPS
logP	7.7	ALOGPS
logP	6.45	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	111.86 m³·mol⁻¹	ChemAxon
Polarizability	48.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1219000000-c147747c20f2da5708a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-3595000000-936fc26c02ca1348cc8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06rf-9631000000-aef441f43f4be3ea459a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0029000000-6bf50b6c382cbdeaf096	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0957000000-8d220683beb7153a86fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-0910000000-3c826c1a610de490535f	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

92277

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

1-[hexyl(octyl)phosphoryl]octane (CHEM044207)

Structure for CHEM044207: 1-[hexyl(octyl)phosphoryl]octane