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Molecule
Methyl Cyanoacetate
CAS: 105-34-0 · C4H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-34-0
- Molecular Formula
- C4H5NO2
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
105-34-0
SMILES
COC(=O)CC#N
InChI Key
ANGDWNBGPBMQHW-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
Names and Synonyms
- Methyl Cyanoacetate Common Name
- Acetic acid, 2-cyano-, methyl ester Synonym
- Acetic acid, cyano-, methyl ester Synonym
- Methyl cyanoacetate Synonym
- Methyl cyanoethanoate Synonym
- Cyanoacetic acid methyl ester Synonym
- Methyl 2-cyanoacetate Synonym
- (Methoxycarbonyl)acetonitrile Synonym
- Methyl α-cyanoacetate Synonym
- 2-Cyanoacetic acid methyl ester Synonym
- NSC 3113 Synonym
- NSC 68507 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.08900000000001 g/mol | RDKit | |
| 99.089 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1288 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 200.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANGDWNBGPBMQHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5 °C | CAS Common Chemistry |
| Name | Methyl cyanoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 0.07307999999999992 | RDKit |
| 0.0731 | RDKit | |
| Molar Refractivity | 22.24599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 99.0320284 g/mol | RDKit |
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 = 99.09 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO2.
