ContaminantDB: 1,1,5,5-Tetraphenyltetramethyltrisiloxane

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:53:15 UTC

Update Date

2016-11-09 01:23:05 UTC

Accession Number

CHEM044215

Identification

Common Name

1,1,5,5-Tetraphenyltetramethyltrisiloxane

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₂Si₃

Average Molecular Mass

484.817 g/mol

Monoisotopic Mass

484.171 g/mol

CAS Registry Number

26746-40-7

IUPAC Name

4,4-dimethyl-2,2,6,6-tetraphenyl-3,5-dioxa-2,4,6-trisilaheptane

Traditional Name

4,4-dimethyl-2,2,6,6-tetraphenyl-3,5-dioxa-2,4,6-trisilaheptane

SMILES

C[Si](C)(O[Si](C)(C1=CC=CC=C1)C1=CC=CC=C1)O[Si](C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H32O2Si3/c1-31(2,29-32(3,25-17-9-5-10-18-25)26-19-11-6-12-20-26)30-33(4,27-21-13-7-14-22-27)28-23-15-8-16-24-28/h5-24H,1-4H3

InChI Key

YFCVAZGXPLMNDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylarylsilanes. These are organosilicon compounds with the general formula R[Si]R' (R = alkyl, R' = aryl).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Alkylarylsilanes

Alternative Parents

Substituents

Alkylarylsilane
Benzenoid
Monocyclic benzene moiety
Organoheterosilane
Organic metalloid salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	8.4e-06 g/L	ALOGPS
logP	7.84	ALOGPS
logP	9.52	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.05 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-b4e7231c631f08f0e82f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-2db326a4f46a33572b27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02tj-3390200000-ca3986c1ecd95d625737	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-7dfd89f32dc3562bbad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02w9-6190300000-9d447c83c8bba987eba0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-bc0c074c7e08e968cf53	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

19882

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

1,1,5,5-Tetraphenyltetramethyltrisiloxane (CHEM044215)

Structure for CHEM044215: 1,1,5,5-Tetraphenyltetramethyltrisiloxane