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Molecule
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
Identifiers
CAS Registry Number
787-07-5
SMILES
CCOC(=O)C1CC(=O)C(C(=O)OCC)CC1=O
InChI Key
KSKWGMNRWCYVAT-UHFFFAOYSA-N
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
Names and Synonyms
- Diethyl Succinylsuccinate Common Name
- 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester Synonym
- 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, diethyl ester Synonym
- Diethyl 2,5-dioxo-1,4-cyclohexanedicarboxylate Synonym
- 2,5-Bis(ethoxycarbonyl)-1,4-cyclohexanedione Synonym
- Diethyl succinosuccinate Synonym
- Succinylsuccinic acid ethyl ester Synonym
- Diethyl succinylsuccinate Synonym
- Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate Synonym
- Diethyl 1,4-dioxo-2,5-cyclohexanedicarboxylate Synonym
- 2,5-Dicarbethoxy-1,4-cyclohexanedione Synonym
- 2,5-Dioxo-1,4-cyclohexanedicarboxylic acid diethyl ester Synonym
- NSC 1140 Synonym
- NSC 130894 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.25 g/mol | CAS Common Chemistry |
| 256.25399999999996 g/mol | RDKit | |
| 256.254 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 |
| 86.74 Ų | RDKit | |
| LogP | 0.2769999999999999 | RDKit |
| 0.277 | RDKit | |
| Molar Refractivity | 59.49400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 256.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 256.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O6.
