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22006-96-8

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Basic Information
CAS No.: 22006-96-8
Name: 2,2-dimethylhexane-1,3-diol
Molecular Structure:
Molecular Structure of 22006-96-8 (2,2-dimethylhexane-1,3-diol)
Formula: C8H18O2
Molecular Weight: 146.23
Synonyms: 2,2-Dimethyl-1,3-hexanediol;
EINECS: 244-714-2
Density: 0.937 g/cm3
Boiling Point: 228.1 °C at 760 mmHg
Flash Point: 99.3 °C
PSA: 40.46000
LogP: 1.16590
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Specification

The 1,3-Hexanediol,2,2-dimethyl-, with the CAS registry number of 22006-96-8, is also known as 2,2-Dimethyl-1,3-hexanediol. Its EINECS registry number is 244-714-2. This chemical's molecular formula is C8H18O2 and molecular weight is 146.22732. What's more, its IUPAC name is 2,2-Dimethylhexane-1,3-diol.

Physical properties about the 1,3-Hexanediol,2,2-dimethyl- are: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.81; (6)ACD/BCF (pH 7.4): 3.81; (7)ACD/KOC (pH 5.5): 90.69; (8)ACD/KOC (pH 7.4): 90.69; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.1 cm3; (15)Molar Volume: 156 cm3; (16)Surface Tension: 33.8 dyne/cm; (17)Density: 0.937 g/cm3; (18)Flash Point: 99.3 °C; (19)Enthalpy of Vaporization: 54.02 kJ/mol; (20)Boiling Point: 228.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0145 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OCC(C)(C(O)CCC)C
(2) InChI: InChI=1/C8H18O2/c1-4-5-7(10)8(2,3)6-9/h7,9-10H,4-6H2,1-3H3
(3) InChIKey: BGQUJDPWPVVEGV-UHFFFAOYAF