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Molecule
2-Propen-1-Yl 2-Cyanoacetate
CAS: 13361-32-5 · C6H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13361-32-5
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
13361-32-5
SMILES
C=CCOC(=O)CC#N
InChI Key
WXKCRCGKCOKJEF-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
Names and Synonyms
- 2-Propen-1-Yl 2-Cyanoacetate Synonym
- Acetic acid, 2-cyano-, 2-propen-1-yl ester Synonym
- Acetic acid, cyano-, allyl ester Synonym
- Acetic acid, cyano-, 2-propenyl ester Synonym
- 2-Propen-1-yl 2-cyanoacetate Synonym
- Cyanoacetic acid allyl ester Synonym
- Allyl cyanoacetate Synonym
- Allyl 2-cyanoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.127 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)OCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXKCRCGKCOKJEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propen-1-yl 2-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 | 0.6292800000000001 | RDKit |
| 0.6293 | RDKit | |
| Molar Refractivity | 31.385999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 125.047678464 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 3.8 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
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
