Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1,6-Hexane-1,1,6,6-d4-diol |
EINECS | N/A |
CAS No. | 6843-76-1 | Density | 0.997g/cm3 |
PSA | 40.46000 | LogP | 0.53140 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H10D4O2 | Boiling Point | 239.673 °C at 760 mmHg |
Molecular Weight | 122.144 | Flash Point | 101.667 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1,6-HEXANE-1,1,6,6-D4-DIOL;1,1,6,6-D4-1,6-HEXANDIOL;Hexane--d4-diol |
Article Data | 4 |
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