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Basic Information
CAS No.: 76-46-0
Name: 2-(2-Hex-1-ynylcyclohexyl)isoindole-1,3-Dione
Molecular Structure:
Molecular Structure of 76-46-0 (2-(2-Hex-1-ynylcyclohexyl)isoindole-1,3-Dione)
Formula: C20H23NO2
Molecular Weight: 309.4021
Synonyms: 1H-isoindole-1,3(2H)-dione, 2-[2-(1-hexyn-1-yl)cyclohexyl]-;2-[2-(Hex-1-yn-1-yl)cyclohexyl]-1H-isoindole-1,3(2H)-dione;
Density: 1.16 g/cm3
Boiling Point: 444.6 °C at 760 mmHg
Flash Point: 184.3 °C
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Specification

The 2-(2-Hex-1-ynylcyclohexyl)isoindole-1,3-Dione, with the CAS registry number 76-46-0, has the systematic name of 2-(2-hex-1-yn-1-ylcyclohexyl)-1H-isoindole-1,3(2H)-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C20H23NO2.

The characteristics of 2-(2-Hex-1-ynylcyclohexyl)isoindole-1,3-Dione are as followings: (1)ACD/LogP: 5.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 5.61; (5)ACD/BCF (pH 5.5): 10737.34; (6)ACD/BCF (pH 7.4): 10737.34; (7)ACD/KOC (pH 5.5): 26724.23; (8)ACD/KOC (pH 7.4): 26724.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 89.57 cm3; (15)Molar Volume: 266.1 cm3; (16)Polarizability: 35.5×10-24cm3; (17)Surface Tension: 51.7 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 184.3 °C; (20)Enthalpy of Vaporization: 70.25 kJ/mol; (21)Boiling Point: 444.6 °C at 760 mmHg; (22)Vapour Pressure: 4.22E-08 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)N2C3CCCCC3C#CCCCC
(2)InChI: InChI=1/C20H23NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h7-8,12-13,15,18H,2-4,6,9,11,14H2,1H3
(3)InChIKey: MOHROYYFEDIUMI-UHFFFAOYAT