HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
DESS · DIETHYL SUCCINYLSUCCINATE · ETHYL SUCCINYL SUCCINATE · Diethyl succinosuccinate · DIETHYL SUCCINYLO SUCCINATE · Succinylsuccinic acid diethyl ester · Diethyl 1,4-cyclohexanedione-2,5-Dicarbo · 2,5-bis(ethoxymethyl)cyclohexane-1,4-dione
Identifiers & Physical Properties
| CAS No. | 787-07-5 |
|---|---|
| Molecular formula | C12H16O6 |
| Average molar mass | 256.25 g/mol |
| Monoisotopic mass | 256.09468823 g/mol |
| SMILES | CCOC(=O)C1CC(=O)C(C(=O)OCC)CC1=O |
| InChIKey | KSKWGMNRWCYVAT-UHFFFAOYSA-N |
| PubChem CID | 95310 |
| EC No. | 212-327-8 |
| DTXSID | DTXSID50883582 |
Chemical & Physical Properties
| XLogP | 0.3 |
|---|---|
| Topological polar surface area | 86.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 6 |
| Heavy atoms | 18 |
| Formal charge | 0 |
| Complexity | 337 |
| Melting point | 127-129 °C(lit.) |
| Boiling point | 375.7±42.0 °C(Predicted) |
| Density | 1.233±0.06 g/cm3(Predicted) |
| Storage conditions | Store at room temperature |
| pKa (acidity coefficient) | 9.12±0.40(Predicted) |
| Physical state | powder |
| Appearance | White to off-white Solid |
| Dielectric constant | 2.5(19℃) |
| 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 |
| InChIKey | KSKWGMNRWCYVAT-UHFFFAOYSA-N |
| SMILES | C1(C(OCC)=O)CC(=O)C(C(OCC)=O)CC1=O |
| CAS DataBase Reference | 787-07-5(CAS DataBase Reference) |
| EPA Substance Registry System | Diethyl 2,5-dioxo-1,4-cyclohexanedicarboxylate (787-07-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatory information | Chemical: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, diethyl ester |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Storage class | 11 - Combustible Solids |
Applications & Uses
Uses
Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate reacts with benzylamine to yield diethyl 2,5-bis(benzylamino-3,6-dihydroterepthalate), which on polycondensation affords poly(amine esters).
General Description
Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate reacts with benzylamine to yield diethyl 2,5-bis(benzylamino-3,6-dihydroterepthalate), which on polycondensation affords poly(amine esters).