ContaminantDB: 1-Propanamine, 3-(triethoxysilyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:52:29 UTC

Update Date

2016-11-09 01:15:14 UTC

Accession Number

CHEM015500

Identification

Common Name

1-Propanamine, 3-(triethoxysilyl)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
gamma-Aminopropyltriethoxysilane	MeSH
3-Aminopropyltriethoxysilane	MeSH
gamma-Aminopropylsilane	MeSH
(3-Aminopropyl)triethoxy silane	MeSH
(3-Aminopropyl)triethoxysilane	MeSH
Aminopropyl triethoxysilane	MeSH
Aminopropyltriethoxysilane	MeSH
gamma-Triethoxysilylpropylamine	MeSH
(gamma-Aminopropyl)triethoxysilane	MeSH
APTES CPD	MeSH
(Aminopropyl)triethoxysilane	MeSH
3-(Triethoxysilyl)propylamine	MeSH
3-Aminopropyl triethoxysilane	MeSH
Amino-propyl-triethoxysilane	MeSH

Chemical Formula

C₉H₂₃NO₃Si

Average Molecular Mass

221.372 g/mol

Monoisotopic Mass

221.145 g/mol

CAS Registry Number

919-30-2

IUPAC Name

(3-aminopropyl)triethoxysilane

Traditional Name

(3-aminopropyl)triethoxysilane

SMILES

CCO[Si](CCCN)(OCC)OCC

InChI Identifier

InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3

InChI Key

WYTZZXDRDKSJID-UHFFFAOYSA-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
Silyl ether
Organoheterosilane
Organic metalloid salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	3.94 g/L	ALOGPS
logP	2	ALOGPS
logP	0.89	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	53.65 m³·mol⁻¹	ChemAxon
Polarizability	24.85 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	splash10-05fr-1390000000-14227394fd62e41cb003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-3910000000-e17fe2cc268feb254fd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-7900000000-6855caaf3d7044f2175b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-1930000000-a87f74c9018dc6a9a24c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-4920000000-4a08f9a329beeaf52145	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9400000000-1954f21651312933de60	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

13521

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-Propanamine, 3-(triethoxysilyl)- (CHEM015500)

Structure for CHEM015500: 1-Propanamine, 3-(triethoxysilyl)-