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Molecule
1-Methylethyl 2-Cyanoacetate
CAS: 13361-30-3 · C6H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13361-30-3
- Molecular Formula
- C6H9NO2
- Molecular Mass
- 127.14 g/mol
Identifiers
CAS Registry Number
13361-30-3
SMILES
CC(C)OC(=O)CC#N
InChI Key
BESQLCCRQYTQQI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
Names and Synonyms
- 1-Methylethyl 2-Cyanoacetate Synonym
- Acetic acid, 2-cyano-, 1-methylethyl ester Synonym
- Acetic acid, cyano-, isopropyl ester Synonym
- Acetic acid, cyano-, 1-methylethyl ester Synonym
- 1-Methylethyl 2-cyanoacetate Synonym
- Isopropyl cyanoacetate Synonym
- Isopropyl 2-cyanoacetate Synonym
- Cyanoacetic acid isopropyl ester Synonym
- NSC 1071 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.14 g/mol | CAS Common Chemistry |
| 127.143 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0114 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCC(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BESQLCCRQYTQQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylethyl 2-cyanoacetate | 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 | 0.85168 | RDKit |
| 0.8517 | RDKit | |
| 0.8 | chempirical lib | |
| Molar Refractivity | 31.457999999999988 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 | 205.5 °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
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MW = 127.14 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
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