ContaminantDB: 2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (2E,4E)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:12 UTC

Update Date

2016-11-09 01:14:12 UTC

Accession Number

CHEM010498

Identification

Common Name

2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (2E,4E)-

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

Value	Source
3-(Trimethoxysilyl)propyl (2E,4E)-hexa-2,4-dienoic acid	Generator

Chemical Formula

C₁₂H₂₂O₅Si

Average Molecular Mass

274.388 g/mol

Monoisotopic Mass

274.124 g/mol

CAS Registry Number

163802-53-7

IUPAC Name

3-(trimethoxysilyl)propyl (2E,4E)-hexa-2,4-dienoate

Traditional Name

3-(trimethoxysilyl)propyl (2E,4E)-hexa-2,4-dienoate

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C(=O)OCCC[Si](OC)(OC)OC

InChI Identifier

InChI=1S/C12H22O5Si/c1-5-6-7-9-12(13)17-10-8-11-18(14-2,15-3)16-4/h5-7,9H,8,10-11H2,1-4H3/b6-5+,9-7+

InChI Key

BEEJHAQLEWGNOO-SBIWHPGTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkoxysilanes

Alternative Parents

Substituents

Trialkoxysilane
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Silyl ether
Carboxylic acid ester
Organoheterosilane
Organic metalloid salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
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	0.076 g/L	ALOGPS
logP	3.33	ALOGPS
logP	2.68	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	67.54 m³·mol⁻¹	ChemAxon
Polarizability	29.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-004i-5490000000-edf2db9fbcf0f3b50f5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0wmj-9620000000-282d3063e6c9e55bdfa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9500000000-a13f4661b84730e4e189	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-6890000000-c6d23760885e84bea4fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03kc-5910000000-43e895bb85b7d61062d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9700000000-c5fa6710ae6b9fde6774	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

58361202

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

2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (2E,4E)- (CHEM010498)

Structure for CHEM010498: 2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (2E,4E)-