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Dimethyl Succinylsuccinate
CAS: 6289-46-9 | C10H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6289-46-9
Molecular Formula:
C10H12O6
Molecular Mass:
228.20 g/mol
Names and Synonyms:
Dimethyl Succinylsuccinate
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl ester
Succinosuccinic acid dimethyl ester
Dimethyl succinosuccinate
Dimethyl succinylsuccinate
Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
NSC 122567
NSC 5670
Dimethyl cyclohexane-2,5-dione-1,4-dicarboxylate
Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate
Dimethyl 2,5-dioxocyclohexane-1,4-carboxylate
1,4-Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1CC(=O)C(C(=O)OC)CC1=O
InChI:
InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
Key Properties
Melting Point
153 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 228.20 g/mol | CAS Common Chemistry |
| 228.19999999999996 g/mol | RDKit | |
| 228.063388104 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1C(=O)CC(C(=O)OC)C(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MHKKFFHWMKEBDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dimethyl succinylsuccinate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | -0.5032000000000003 | RDKit |
| Molar Refractivity | 50.26000000000002 | RDKit |
