Back to Search
Propanedioic Acid, 2,2-Bis(2-Cyanoethyl)-, 1,3-Diethyl Ester
CAS: 1444-05-9 | C13H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1444-05-9
Molecular Formula:
C13H18N2O4
Molecular Mass:
266.30 g/mol
Names and Synonyms:
Propanedioic Acid, 2,2-Bis(2-Cyanoethyl)-, 1,3-Diethyl Ester
Propanedioic acid, 2,2-bis(2-cyanoethyl)-, 1,3-diethyl ester
Malonic acid, bis(2-cyanoethyl)-, diethyl ester
Propanedioic acid, bis(2-cyanoethyl)-, diethyl ester
Diethyl bis(2-cyanoethyl)malonate
NSC 3669
Diethyl 2,2-bis(2-cyanoethyl)malonate
2,2-Bis-(2-cyano-ethyl)-malonic acid diethyl ester
1,3-Diethyl 2,2-bis(2-cyanoethyl)propanedioate
Identifiers:
SMILES:
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
InChI:
InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
210-212 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
62 °C
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 | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.126657056 g/mol | RDKit | |
| Boiling Point | 210-212 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCC(C(=O)OCC)(C(=O)OCC)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KAESGTBHXNCAHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 2,2-bis(2-cyanoethyl)-, 1,3-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.17999999999999 Ų | RDKit |
| LogP | 1.7065599999999999 | RDKit |
| Molar Refractivity | 65.39300000000003 | RDKit |
