Back to Search
Molecule
Propyl Cyanoacetate
CAS: 14447-15-5 · C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14447-15-5
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
14447-15-5
SMILES
CCCOC(=O)CC#N
InChI Key
NLFIMXLLXGTDME-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3
Names and Synonyms
- Propyl Cyanoacetate Synonym
- Acetic acid, 2-cyano-, propyl ester Synonym
- Acetic acid, cyano-, propyl ester Synonym
- Propyl cyanoacetate Synonym
- n-Propyl cyanoacetate Synonym
- Cyanoacetic acid propyl ester Synonym
- Propyl 2-cyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.143 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0249 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCC(=O)OCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLFIMXLLXGTDME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propyl cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.85328 | RDKit |
| 0.8533 | RDKit | |
| 0.8 | chempirical lib | |
| Molar Refractivity | 31.479999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 127.063328528 g/mol | RDKit |
| Boiling Point | 216-216.5 °C @ 754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 127.14 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO2.
