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| CAS No.: | 1139-13-5 |
|---|---|
| Name: | 1,1-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER |
| Molecular Structure: | |
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| Formula: | C12H20O4 |
| Molecular Weight: | 228.288 |
| Synonyms: | 1,1-Cyclohexanedicarboxylicacid, diethyl ester (7CI,8CI,9CI);1,1-Bis(ethoxycarbonyl)cyclohexane;Diethyl1,1-cyclohexanedicarboxylate;NSC 67359; |
| Density: | 1.071 g/cm3 |
| Melting Point: | 84-85 °C |
| Boiling Point: | 266.6 °C at 760 mmHg |
| Flash Point: | 120.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 52.60000 |
| LogP: | 2.06310 |
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Specification
The 1,1-Cyclohexanedicarboxylicacid, 1,1-diethyl ester, with its CAS registry number 1139-13-5, has the systematic name of diethyl cyclohexane-1,1-dicarboxylate. And it has the molecular formula of C12H20O4 and the molecular weight of 228.28. When store it, you should keep it in the cool, dry and well-ventilated place, and this chemical will not decompose if follow the using and storage specifications.
The characteristics of 1,1-Cyclohexanedicarboxylicacid, 1,1-diethyl ester are as follows: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.463; (8)Molar Refractivity: 58.74 cm3; (9)Molar Volume: 213.1 cm3; (10)Polarizability: 23.28×10-24 cm3; (11)Surface Tension: 37.7 dyne/cm; (12)Density: 1.071 g/cm3; (13)Flash Point: 120.5 °C; (14)Enthalpy of Vaporization: 50.46 kJ/mol; (15)Boiling Point: 266.6 °C at 760 mmHg; (16)Vapour Pressure: 0.00857 mmHg at 25°C.
The production method of this chemical is as below: 1,5-dibromo-pentane could react to produce 1,1-cyclohexanedicarboxylicacid, 1,1-diethyl ester. This reaction could happen in the solvent of ethanol in the condition of heating.
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The use of this chemical is as below: 1,1-Cyclohexanedicarboxylicacid, 1,1-diethyl ester could react to produce 1,1-bis-hydroxymethyl-cyclohexane. This reaction could happen in the reagent of LiAlH4.
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What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=C(OCC)C1(C(=O)OCC)CCCCC1
(2)InChI:InChI=1/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
(3)InChIKey:MLHUKQNAQSRVKI-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
(5)Std. InChIKey:MLHUKQNAQSRVKI-UHFFFAOYSA-N