Name: 1,1-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER
SKU: 1139-13-5

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Basic Information

Molecular Structure:
CAS No.:	1139-13-5
Name:	1,1-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER
Article Data:	23

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 C₁₂H₂₀O₄and 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.

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.

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