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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
Names and Synonyms:
Propanedioic Acid, 2-(2-Cyanoethyl)-, 1,3-Diethyl Ester
Propanedioic acid, 2-(2-cyanoethyl)-, 1,3-diethyl ester
Malonic acid, (2-cyanoethyl)-, diethyl ester
Propanedioic acid, (2-cyanoethyl)-, diethyl ester
3-Cyano-1,1-propanedicarboxylic acid diethyl ester
Diethyl (2-cyanoethyl)malonate
Diethyl 2-(2-cyanoethyl)propanedioate
Diethyl 2-(2-cyanoethyl)malonate
1,3-Diethyl 2-(2-cyanoethyl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(CCC#N)C(=O)OCC
InChI:
InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
Key Properties
Boiling Point
175-180 °C @ Press: 25 Torr
CAS Common Chemistry
Density
1.09 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.23 g/mol | CAS Common Chemistry |
| 213.23299999999995 g/mol | RDKit | |
| 213.10010796 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0881 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 175-180 °C @ Press: 25 Torr | 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 |
| Molar Refractivity | 51.60300000000003 | RDKit |
