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Molecule
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
Identifiers
CAS Registry Number
2465-93-2
SMILES
N#CCCOCC(COCCC#N)OCCC#N
InChI Key
ALGVJKNIAOBBBJ-UHFFFAOYSA-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
Names and Synonyms
- 3,3′,3′′-[1,2,3-Propanetriyltris(Oxy)]Tris[Propanenitrile] Synonym
- Propanenitrile, 3,3′,3′′-[1,2,3-propanetriyltris(oxy)]tris- Synonym
- Propionitrile, 3,3′,3′′-(1,2,3-propanetriyltrioxy)tri- Synonym
- 3,3′,3′′-[1,2,3-Propanetriyltris(oxy)]tris[propanenitrile] Synonym
- 1,2,3-Tris(2-cyanoethoxy)propane Synonym
- 1,2,3-Tris(β-cyanoethoxy)propane Synonym
- Tris(β-cyanoethoxy)propane Synonym
- 1,2,3-Tris(β-cyanethoxy)propane Synonym
- Tris(cyanoethoxy)propane Synonym
- TCEP Synonym
- NSC 105812 Synonym
- 3-[[1,3-Bis(2-cyanoethoxy)propan-2-yl]oxy]propanenitrile Synonym
- 3,3′,3′′-Propane-1,2,3-triyltrioxytripropiononitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.29 g/mol | CAS Common Chemistry |
| 251.28599999999994 g/mol | RDKit | |
| 251.286 g/mol | RDKit | |
| 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 |
| 1.1458 | RDKit | |
| Molar Refractivity | 62.06800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 251.126991404 g/mol | RDKit |
| Boiling Point | 250-260 °C @ 1-2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 251.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17N3O3.
