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125537-14-6

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Basic Information
CAS No.: 125537-14-6
Name: Bis(heptanoic acid)1,4-cyclohexanediylbis(methylene) ester
Molecular Structure:
Molecular Structure of 125537-14-6 (Bis(heptanoic acid)1,4-cyclohexanediylbis(methylene) ester)
Formula: C22H40O4
Molecular Weight: 368.29
Synonyms: Heptanoicacid, 1,4-cyclohexanediylbis(methylene) ester (9CI);Cyclohexane-1,4-diyldimethanediyl diheptanoate;
Density: 0.953 g/cm3
Boiling Point: 437.8 °C at 760 mmHg
Flash Point: 204.8 °C
PSA: 52.60000
LogP: 5.82000
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  • Heptanoic acid,1,1'-[1,4-cyclohexanediylbis(methylene)] ester

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    Heptanoic acid,1,1'-[1,4-cyclohexanediylbis(methylene)] ester

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Specification

The CAS registry number of Heptanoic acid,1,1'-[1,4-cyclohexanediylbis(methylene)] ester is 125537-14-6. The systematic name is cyclohexane-1,4-diyldimethanediyl diheptanoate. In addition, the molecular formula is C22H40O4 and the molecular weight is 368.29. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Heptanoic acid,1,1'-[1,4-cyclohexanediylbis(methylene)] ester are: (1)ACD/LogP: 7.46; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 16; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.457; (8)Molar Refractivity: 105.46 cm3; (9)Molar Volume: 386.6 cm3; (10)Polarizability: 41.81 ×10-24cm3; (11)Surface Tension: 34.2 dyne/cm; (12)Density: 0.953 g/cm3; (13)Flash Point: 204.8 °C; (14)Enthalpy of Vaporization: 69.45 kJ/mol; (15)Boiling Point: 437.8 °C at 760 mmHg; (16)Vapour Pressure: 7.25E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC1CCC(COC(=O)CCCCCC)CC1)CCCCCC
(2)Std. InChI: InChI=1S/C22H40O4/c1-3-5-7-9-11-21(23)25-17-19-13-15-20(16-14-19)18-26-22(24)12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
(3)Std. InChIKey: MHUFBTKJDDDEBA-UHFFFAOYSA-N