ContaminantDB: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:31:56 UTC

Update Date

2016-11-09 01:14:19 UTC

Accession Number

CHEM011046

Identification

Common Name

2-Butanone, O,O',O''-(methylsilylidyne)trioxime

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₃H₂₇N₃O₃Si

Average Molecular Mass

301.462 g/mol

Monoisotopic Mass

301.182 g/mol

CAS Registry Number

22984-54-9

IUPAC Name

(3E,8E)-6-{[(E)-(butan-2-ylidene)amino]oxy}-3,6,9-trimethyl-5,7-dioxa-4,8-diaza-6-silaundeca-3,8-diene

Traditional Name

(3E,8E)-6-{[(E)-butan-2-ylideneamino]oxy}-3,6,9-trimethyl-5,7-dioxa-4,8-diaza-6-silaundeca-3,8-diene

SMILES

CC\C(C)=N\O[Si](C)(O\N=C(/C)CC)O\N=C(/C)CC

InChI Identifier

InChI=1S/C13H27N3O3Si/c1-8-11(4)14-17-20(7,18-15-12(5)9-2)19-16-13(6)10-3/h8-10H2,1-7H3/b14-11+,15-12+,16-13+

InChI Key

OGZPYBBKQGPQNU-DABLZPOSSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tris(ketoximino)silanes. These are organoheterosilanes with the general structure RSi(ON=CMeEt)3, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Tris(ketoximino)silanes

Alternative Parents

Substituents

Tris(ketoximino)silane
Organic metalloid salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
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	0.018 g/L	ALOGPS
logP	4.09	ALOGPS
logP	5.39	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	75.61 m³·mol⁻¹	ChemAxon
Polarizability	33.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-6039000000-99041c0fedadf287eb58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9020000000-97b7e15cab42fb8c3b18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9010000000-c92d244afdb1078bd524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-9044000000-968355ddab4f0f7fb4e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0g4i-9231000000-20707b29e8e5b4041ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9120000000-53422e6e0cddc302f975	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

9568808

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

2-Butanone, O,O',O''-(methylsilylidyne)trioxime (CHEM011046)

Structure for CHEM011046: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime