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| CAS No.: | 787-07-5 |
|---|---|
| Name: | Diethyl succinosuccinate |
| Molecular Structure: | |
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| Formula: | C12H16O6 |
| Molecular Weight: | 256.255 |
| Synonyms: | 1,4-Cyclohexanedicarboxylicacid, 2,5-dioxo-, diethyl ester (6CI,7CI,8CI,9CI);2,5-Bis(ethoxycarbonyl)-1,4-cyclohexanedione;2,5-Dicarbethoxy-1,4-cyclohexanedione;2,5-Dioxo-1,4-cyclohexanedicarboxylicacid diethyl ester;Diethyl 1,4-cyclohexanedione-2,5-dicarboxylate;Diethyl1,4-dioxo-2,5-cyclohexanedicarboxylate;Diethyl 2,5-dioxo-1,4-cyclohexanedicarboxylate;Diethyl succinosuccinate;Diethyl succinylsuccinate;NSC 1140;NSC 130894;Succinylsuccinic acid ethyl ester; |
| EINECS: | 212-327-8 |
| Density: | 1.233 g/cm3 |
| Melting Point: | 127-129 °C |
| Boiling Point: | 375.7 °C at 760 mmHg |
| Flash Point: | 166.4 °C |
| PSA: | 86.74000 |
| LogP: | 0.27700 |
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Specification
The Diethyl succinosuccinate is an organic compound with the formula C12H16O6. The IUPAC name of this chemical is diethyl 2,5-dioxocyclohexane-1,4-dicarboxylate. With the CAS registry number 787-07-5 and EINECS 212-327-8, it is also named as 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester. The product's category is Aromatic Esters. In addition, this chemical should be stored in the well-ventilated place and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.53; (6)ACD/BCF (pH 7.4): 2.48; (7)ACD/KOC (pH 5.5): 67.63; (8)ACD/KOC (pH 7.4): 66.4; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Molar Volume: 207.6 cm3; (13)Polarizability: 23.42×10-24 cm3; (14)Surface Tension: 45.1 dyne/cm; (15)Enthalpy of Vaporization: 62.32 kJ/mol; (16)Vapour Pressure: 7.64E-06 mmHg at 25°C; (17)Rotatable Bond Count: 6; (18)Tautomer Count: 15; (19)Exact Mass: 256.094688; (20)MonoIsotopic Mass: 256.094688; (21)Topological Polar Surface Area: 86.7; (22)Heavy Atom Count: 18; (23)Complexity: 337.
Preparation of Diethyl succinosuccinate: It can be obtained by succinic acid diethyl ester. This reaction needs reagent sodium.
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Uses of Diethyl succinosuccinate: It can react with aniline to get 2,5-dianilino-terephthalic acid diethyl ester. This reaction needs reagents alcohol and glacial acetic acid.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)C1C(=O)CC(C(=O)C1)C(=O)OCC
2. InChI:InChI=1/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
3. InChIKey:KSKWGMNRWCYVAT-UHFFFAOYAZ