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Molecule
Propanedioic Acid, 2-(2-Cyanoethyl)-, 1,3-Diethyl Ester
CAS: 17216-62-5 · C10H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17216-62-5
- Molecular Formula
- C10H15NO4
- Molecular Mass
- 213.23 g/mol
Identifiers
CAS Registry Number
17216-62-5
SMILES
CCOC(=O)C(CCC#N)C(=O)OCC
InChI Key
YJJLOESDBPRZIP-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
Names and Synonyms
- Propanedioic Acid, 2-(2-Cyanoethyl)-, 1,3-Diethyl Ester Synonym
- Propanedioic acid, 2-(2-cyanoethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, (2-cyanoethyl)-, diethyl ester Synonym
- Propanedioic acid, (2-cyanoethyl)-, diethyl ester Synonym
- 3-Cyano-1,1-propanedicarboxylic acid diethyl ester Synonym
- Diethyl (2-cyanoethyl)malonate Synonym
- Diethyl 2-(2-cyanoethyl)propanedioate Synonym
- Diethyl 2-(2-cyanoethyl)malonate Synonym
- 1,3-Diethyl 2-(2-cyanoethyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.23 g/mol | CAS Common Chemistry |
| 213.23299999999995 g/mol | RDKit | |
| 213.233 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0881 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCC(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJJLOESDBPRZIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-(2-cyanoethyl)-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.39 Ų | RDKit |
| LogP | 1.0325799999999998 | RDKit |
| 1.0326 | RDKit | |
| Molar Refractivity | 51.60300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 213.10010796 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 213.23 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
