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Diethyl Succinylsuccinate
CAS: 787-07-5 | C12H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
787-07-5
Molecular Formula:
C12H16O6
Molecular Mass:
256.25 g/mol
Names and Synonyms:
Diethyl Succinylsuccinate
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, diethyl ester
Diethyl 2,5-dioxo-1,4-cyclohexanedicarboxylate
2,5-Bis(ethoxycarbonyl)-1,4-cyclohexanedione
Diethyl succinosuccinate
Succinylsuccinic acid ethyl ester
Diethyl succinylsuccinate
Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate
Diethyl 1,4-dioxo-2,5-cyclohexanedicarboxylate
2,5-Dicarbethoxy-1,4-cyclohexanedione
2,5-Dioxo-1,4-cyclohexanedicarboxylic acid diethyl ester
NSC 1140
NSC 130894
Identifiers:
SMILES:
CCOC(=O)C1CC(=O)C(C(=O)OCC)CC1=O
InChI:
InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
Key Properties
Melting Point
127-128 °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 | 256.25 g/mol | CAS Common Chemistry |
| 256.25399999999996 g/mol | RDKit | |
| 256.094688232 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1C(=O)CC(C(=O)OCC)C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KSKWGMNRWCYVAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C | CAS Common Chemistry |
| Name | Diethyl succinylsuccinate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | 0.2769999999999999 | RDKit |
| Molar Refractivity | 59.49400000000003 | RDKit |
