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Molecule
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
Identifiers
CAS Registry Number
6289-46-9
SMILES
COC(=O)C1CC(=O)C(C(=O)OC)CC1=O
InChI Key
MHKKFFHWMKEBDW-UHFFFAOYSA-N
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
Names and Synonyms
- Dimethyl Succinylsuccinate Synonym
- 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester Synonym
- 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, dimethyl ester Synonym
- Succinosuccinic acid dimethyl ester Synonym
- Dimethyl succinosuccinate Synonym
- Dimethyl succinylsuccinate Synonym
- Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate Synonym
- NSC 122567 Synonym
- NSC 5670 Synonym
- Dimethyl cyclohexane-2,5-dione-1,4-dicarboxylate Synonym
- Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate Synonym
- Dimethyl 2,5-dioxocyclohexane-1,4-carboxylate Synonym
- 1,4-Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.20 g/mol | CAS Common Chemistry |
| 228.19999999999996 g/mol | RDKit | |
| 228.2 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 |
| 86.74 Ų | RDKit | |
| LogP | -0.5032000000000003 | RDKit |
| -0.5032 | RDKit | |
| Molar Refractivity | 50.26000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 228.063388104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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.
External Resources
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MW = 228.20 g/mol. Edit any field — others recompute live.
