Back to Search
Molecule
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
Identifiers
CAS Registry Number
1444-05-9
SMILES
CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
InChI Key
KAESGTBHXNCAHO-UHFFFAOYSA-N
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
Names and Synonyms
- Propanedioic Acid, 2,2-Bis(2-Cyanoethyl)-, 1,3-Diethyl Ester Systematic Name
- Propanedioic acid, 2,2-bis(2-cyanoethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, bis(2-cyanoethyl)-, diethyl ester Synonym
- Propanedioic acid, bis(2-cyanoethyl)-, diethyl ester Synonym
- Diethyl bis(2-cyanoethyl)malonate Synonym
- NSC 3669 Synonym
- Diethyl 2,2-bis(2-cyanoethyl)malonate Synonym
- 2,2-Bis-(2-cyano-ethyl)-malonic acid diethyl ester Synonym
- 1,3-Diethyl 2,2-bis(2-cyanoethyl)propanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.29699999999997 g/mol | RDKit | |
| 266.297 g/mol | RDKit | |
| 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 |
| 100.18 Ų | RDKit | |
| LogP | 1.7065599999999999 | RDKit |
| 1.7066 | RDKit | |
| 1.75 | chempirical lib | |
| Molar Refractivity | 65.39300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 266.126657056 g/mol | RDKit |
| Boiling Point | 210-212 °C @ 5 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
Convert
Quick conversion
MW = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18N2O4.
