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3,3′,3′′-[1,2,3-Propanetriyltris(Oxy)]Tris[Propanenitrile]
CAS: 2465-93-2 | C12H17N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2465-93-2
Molecular Formula:
C12H17N3O3
Molecular Mass:
251.29 g/mol
Names and Synonyms:
3,3′,3′′-[1,2,3-Propanetriyltris(Oxy)]Tris[Propanenitrile]
Propanenitrile, 3,3′,3′′-[1,2,3-propanetriyltris(oxy)]tris-
Propionitrile, 3,3′,3′′-(1,2,3-propanetriyltrioxy)tri-
3,3′,3′′-[1,2,3-Propanetriyltris(oxy)]tris[propanenitrile]
1,2,3-Tris(2-cyanoethoxy)propane
1,2,3-Tris(β-cyanoethoxy)propane
Tris(β-cyanoethoxy)propane
1,2,3-Tris(β-cyanethoxy)propane
Tris(cyanoethoxy)propane
TCEP
NSC 105812
3-[[1,3-Bis(2-cyanoethoxy)propan-2-yl]oxy]propanenitrile
3,3′,3′′-Propane-1,2,3-triyltrioxytripropiononitrile
Identifiers:
SMILES:
N#CCCOCC(COCCC#N)OCCC#N
InChI:
InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2
Key Properties
Boiling Point
250-260 °C @ Press: 1-2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.29 g/mol | CAS Common Chemistry |
| 251.28599999999994 g/mol | RDKit | |
| 251.126991404 g/mol | RDKit | |
| Boiling Point | 250-260 °C @ Press: 1-2 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCOCC(OCCC#N)COCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ALGVJKNIAOBBBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′,3′′-[1,2,3-Propanetriyltris(oxy)]tris[propanenitrile] | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.06 Ų | RDKit |
| LogP | 1.14584 | RDKit |
| Molar Refractivity | 62.06800000000004 | RDKit |
