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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
Names and Synonyms:
Propyl Cyanoacetate
Acetic acid, 2-cyano-, propyl ester
Acetic acid, cyano-, propyl ester
Propyl cyanoacetate
n-Propyl cyanoacetate
Cyanoacetic acid propyl ester
Propyl 2-cyanoacetate
Identifiers:
SMILES:
CCCOC(=O)CC#N
InChI:
InChI=1S/C6H9NO2/c1-2-5-9-6(8)3-4-7/h2-3,5H2,1H3
Key Properties
Boiling Point
216-216.5 °C @ Press: 754 Torr
CAS Common Chemistry
Density
1.02 g/cm³
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 | 127.14 g/mol | CAS Common Chemistry |
| 127.14299999999999 g/mol | RDKit | |
| 127.063328528 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0249 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 216-216.5 °C @ Press: 754 Torr | 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 |
| Molar Refractivity | 31.479999999999986 | RDKit |
