Back to Search
Molecule
Ethyl 2-Cyanopropanoate
CAS: 1572-99-2 · C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1572-99-2
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
1572-99-2
SMILES
CCOC(=O)C(C)C#N
InChI Key
MIHRVXYXORIINI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Cyanopropanoate Synonym
- Propanoic acid, 2-cyano-, ethyl ester Synonym
- Propionic acid, 2-cyano-, ethyl ester Synonym
- Ethyl 2-cyanopropanoate Synonym
- Ethyl 2-cyanopropionate Synonym
- Ethyl α-cyanopropionate Synonym
- 2-Cyanopropanoic acid ethyl ester Synonym
- NSC 68508 Synonym
- 2-Cyanopropionic acid ethyl ester 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 0.998 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC(C(=O)OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MIHRVXYXORIINI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-cyanopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.7091799999999999 | RDKit |
| 0.7092 | RDKit | |
| Molar Refractivity | 31.409999999999986 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 | 89-90 °C @ 20 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 = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NO2.
4-Isoxazolemethanol, 3,5-dimethyl-
CAS 19788-36-4
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, (1S,2S,5R)-
CAS 22255-16-9
Α-(Aminomethyl)-2-Furanmethanol
CAS 2745-22-4
Oxazole, 5-ethoxy-4-methyl-
CAS 5006-20-2
1-Methylethyl 2-Cyanoacetate
CAS 13361-30-3
(1R,4S)-4-Aminocyclopent-2-Ene-1-Carboxylic Acid
CAS 134003-04-6
