ContaminantDB: Disiloxane, 1,3-di-5-hexenyl-1,1,3,3-tetramethyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:28 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009115

Identification

Common Name

Disiloxane, 1,3-di-5-hexenyl-1,1,3,3-tetramethyl-

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

C₁₆H₃₄OSi₂

Average Molecular Mass

298.617 g/mol

Monoisotopic Mass

298.215 g/mol

CAS Registry Number

104360-37-4

IUPAC Name

(hex-5-en-1-yl)({[(hex-5-en-1-yl)dimethylsilyl]oxy})dimethylsilane

Traditional Name

hex-5-en-1-yl[(hex-5-en-1-yldimethylsilyl)oxy]dimethylsilane

SMILES

C[Si](C)(CCCCC=C)O[Si](C)(C)CCCCC=C

InChI Identifier

InChI=1S/C16H34OSi2/c1-7-9-11-13-15-18(3,4)17-19(5,6)16-14-12-10-8-2/h7-8H,1-2,9-16H2,3-6H3

InChI Key

BARXLYNPSKAQQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R')O[Si](H)(R'')R''' (R= organyl, R'-R'''= H or organyl).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Disiloxanes

Alternative Parents

Substituents

Disiloxane
Trialkylheterosilane
Organoheterosilane
Organic metalloid salt
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	0.00012 g/L	ALOGPS
logP	6.62	ALOGPS
logP	6.53	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	82.21 m³·mol⁻¹	ChemAxon
Polarizability	36.02 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	splash10-0002-1190000000-6864871ac9e2f05c62f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000x-4910000000-227ff1f1a1029bd00d68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c0b167e20dc578d590ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0490000000-82387e14658361ec2f69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-6970000000-bb63e07be732dcb44f23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9520000000-e8a881287a2d6ba9cd04	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

Disiloxane, 1,3-di-5-hexenyl-1,1,3,3-tetramethyl- (CHEM009115)

Structure for CHEM009115: Disiloxane, 1,3-di-5-hexenyl-1,1,3,3-tetramethyl-