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21736-07-2

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Basic Information
CAS No.: 21736-07-2
Name: 3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester
Molecular Structure:
Molecular Structure of 21736-07-2 (3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester)
Formula: C11H18O5
Molecular Weight: 230.261
Synonyms: 1,1-Cyclopentanedicarboxylicacid, 3-hydroxy-, diethyl ester (8CI,9CI);diethyl 3-hydroxycyclopentane-1,1-dicarboxylate;3-Hydroxy-cyclopentane-1,1-dicarboxylic acid diethyl ester;Diethyl 3-hydroxycyclopentane-1,1-dicarboxylate;
Density: 1.196 g/cm3
Boiling Point: 292.2 °C at 760 mmHg
Flash Point: 103.1 °C
PSA: 72.83000
LogP: 0.64380
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Specification

The 3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester, with the CAS registry number 21736-07-2, has the systematic name of diethyl 3-hydroxycyclopentane-1,1-dicarboxylate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H18O5.

The characteristics of 3-Hydroxycyclopentane-1,1-dicarboxylic acid diethyl ester are as followings: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.67; (6)ACD/BCF (pH 7.4): 2.67; (7)ACD/KOC (pH 5.5): 70.28; (8)ACD/KOC (pH 7.4): 70.28; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 72.83 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 55.72 cm3; (15)Molar Volume: 192.3 cm3; (16)Polarizability: 22.08×10-24cm3; (17)Surface Tension: 46.8 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 103.1 °C; (20)Enthalpy of Vaporization: 61.69 kJ/mol; (21)Boiling Point: 292.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000199 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)C1(CCC(C1)O)C(=O)OCC
(2)InChI: InChI=1/C11H18O5/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-11/h8,12H,3-7H2,1-2H3
(3)InChIKey: MLOZQIXOIZCXKB-UHFFFAOYAN