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204244-84-8

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Basic Information
CAS No.: 204244-84-8
Name: N-HEXYL-D13 ALCOHOL
Article Data: 1
Molecular Structure:
Molecular Structure of 204244-84-8 (N-HEXYL-D13 ALCOHOL)
Formula: C6HD13O
Molecular Weight: 115.073
Synonyms: (~2~H_13_)hexan-1-ol;1-hexan-d13-ol;
Density: 0.921 g/cm3
Melting Point: -52 °C(lit.)
Boiling Point: 158.2 °C at 760 mmHg
Flash Point: 60 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 28
Transport Information: UN 2282 3/PG 3
PSA: 20.23000
LogP: 1.55900
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Specification

The CAS register number of 1-Hexan-1,1,2,2,3,3,4,4,5,5,6,6,6-d13-ol(9CI) is 204244-84-8. It also can be called as 1-hexan-d13-ol and the systematic name about this chemical is (~2~H_13_)hexan-1-ol. The molecular formula about this chemical is C6HD13O and the molecular weight is 115.25. This chemical is harmful by inhalation, in contact with skin and if swallowed. After contact with skin, wash immediately with plenty of soap-suds.

Physical properties about 1-Hexan-1,1,2,2,3,3,4,4,5,5,6,6,6-d13-ol(9CI) are: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.94; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 17.49; (5)ACD/BCF (pH 7.4): 17.49; (6)ACD/KOC (pH 5.5): 269.91; (7)ACD/KOC (pH 7.4): 269.91; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.415; (13)Molar Refractivity: 31.38 cm3; (14)Molar Volume: 125 cm3; (15)Polarizability: 12.44x10-24cm3; (16)Surface Tension: 27.9 dyne/cm; (17)Enthalpy of Vaporization: 44.5 kJ/mol; (18)Boiling Point: 158.2 °C at 760 mmHg; (19)Vapour Pressure: 0.947 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(C([2H])([2H])C([2H])([2H])O)C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
(2)InChI: InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2
(3)InChIKey: ZSIAUFGUXNUGDI-UTBWLCBWEU
(4)Std. InChI: InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2
(5)Std. InChIKey: ZSIAUFGUXNUGDI-UTBWLCBWSA-N