ContaminantDB: O,O'-Dioctadecylpentaerythritol bis(phosphite)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:50:14 UTC

Update Date

2026-04-17 17:00:20 UTC

Accession Number

CHEM012135

Identification

Common Name

O,O'-Dioctadecylpentaerythritol bis(phosphite)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₁H₈₂O₆P₂

Average Molecular Mass

733.049 g/mol

Monoisotopic Mass

732.559 g/mol

CAS Registry Number

3806-34-6

IUPAC Name

3,9-bis(octadecyloxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

Traditional Name

3,9-bis(octadecyloxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

SMILES

CCCCCCCCCCCCCCCCCCO[P@]1OC[C@@]2(CO[P@](OCCCCCCCCCCCCCCCCCC)OC2)CO1

InChI Identifier

InChI=1S/C41H82O6P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-48-44-37-41(38-45-48)39-46-49(47-40-41)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3/t41-,48-,49-/m0/s1

InChI Key

PZRWFKGUFWPFID-SFZNQDLVSA-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.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Trialkylphosphites

Sub Class

Not Available

Direct Parent

Trialkylphosphites

Alternative Parents

Substituents

Trialkylphosphite
Organic phosphite
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.4e-05 g/L	ALOGPS
logP	9.95	ALOGPS
logP	14.83	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	3.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	211.21 m³·mol⁻¹	ChemAxon
Polarizability	94.95 Å³	ChemAxon
Number of Rings	2	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	splash10-0ue9-0097300800-3e0525db083428cc1b67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2390200000-1ba556b7a5f0024a004f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kmi-9462010000-1bcdcfde44a1f4268ad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0001500900-32bf48b396f8aea9fee7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-1338900100-c085412451d4e00929ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-2674900000-64edaf59ecc04fdc79b1	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

Not Available

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

O,O'-Dioctadecylpentaerythritol bis(phosphite) (CHEM012135)

Structure for CHEM012135: O,O'-Dioctadecylpentaerythritol bis(phosphite)