ContaminantDB: 9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:09:42 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042754

Identification

Common Name

9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₃₆O₁₆Si₈

Average Molecular Mass

625.051 g/mol

Monoisotopic Mass

624.016 g/mol

CAS Registry Number

67762-90-7

IUPAC Name

9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol

Traditional Name

9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol

SMILES

C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O)(O)O[Si](O)(O)O[Si](O)(O)O[Si](O)(O)O

InChI Identifier

InChI=1S/C9H36O16Si8/c1-26(2,3)19-27(4,5)20-28(6,7)21-29(8,9)22-31(13,14)24-33(17,18)25-32(15,16)23-30(10,11)12/h10-18H,1-9H3

InChI Key

AVHQFSIVNBZVBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as siloxanes. These are saturated silicon-oxygen hydrides with unbranched or branched chains of alternating silicon and oxygen atoms (each silicon atom is separated from its nearest silicon neighbours by single oxygen atoms). The general structure of unbranched siloxanes is H3Si[OSiH2]nOSiH3. H3Si[OSiH2]nOSiH[OSiH2OSiH3]2 is an example of a branched siloxane. By extension hydrocarbyl derivatives are commonly included.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Siloxanes

Alternative Parents

Substituents

Siloxane
Trialkylheterosilane
Organic silicate
Organoheterosilane
Organic metalloid salt
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic salt
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	0.0084 g/L	ALOGPS
logP	2.98	ALOGPS
logP	-3.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	85.55 m³·mol⁻¹	ChemAxon
Polarizability	51.02 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	splash10-004i-1224249000-bfafb62cdc731d84da40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bu1-6954313000-b998e03b185340b0329c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9738302000-74ae825c1246fcc46476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-0111029000-a83c754db01fb23841e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ke-6974221000-4f3e91b4b97268989308	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-9653110000-e4955ee6c75274fab637	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

9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol (CHEM042754)

Structure for CHEM042754: 9,9,11,11,13,13,15,15-octamethyl-2,4,6,8,10,12,14-heptaoxa-1,3,5,7,9,11,13,15-octasilahexadecane-1,1,1,3,3,5,5,7,7-nonol