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6843-76-1

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Basic Information
CAS No.: 6843-76-1
Name: 1,1,6,6-D4-1,6-HEXANDIOL
Article Data: 4
Molecular Structure:
Molecular Structure of 6843-76-1 (1,1,6,6-D4-1,6-HEXANDIOL)
Formula: C6H10D4O2
Molecular Weight: 122.144
Synonyms: 1,6-HEXANE-1,1,6,6-D4-DIOL;1,1,6,6-D4-1,6-HEXANDIOL;Hexane--d4-diol
Density: 0.997g/cm3
Boiling Point: 239.673 °C at 760 mmHg
Flash Point: 101.667 °C
PSA: 40.46000
LogP: 0.53140
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Specification

The 1,6-Hexane-1,1,6,6-d4-diol, with CAS registry number 6843-76-1, has the systematic name of (1,1,6,6-2H4)Hexane-1,6-diol. Besides this, it is also called 1,1,6,6-D4-1,6-Hexandiol. And the chemical formula of this chemical is C6H10D4O2.

Physical properties of 1,6-Hexane-1,1,6,6-d4-diol: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 22.401; (5)ACD/KOC (pH 7.4): 22.401; (6)#H bond acceptors: 2; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 40.46 Å2; (10)Index of Refraction: 1.45; (11)Molar Refractivity: 32.916 cm3; (12)Molar Volume: 122.588 cm3; (13)Polarizability: 13.049×10-24cm3; (14)Surface Tension: 37.98 dyne/cm; (15)Density: 0.997 g/cm3; (16)Flash Point: 101.667 °C; (17)Enthalpy of Vaporization: 55.386 kJ/mol; (18)Boiling Point: 239.673 °C at 760 mmHg; (19)Vapour Pressure: 0.007 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(CCCCC([2H])([2H])O)O
(2)InChI: InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2/i5D2,6D2
(3)InChIKey: XXMIOPMDWAUFGU-NZLXMSDQEV
(4)Std. InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2/i5D2,6D2
(5)Std. InChIKey: XXMIOPMDWAUFGU-NZLXMSDQSA-N