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126840-22-0

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Basic Information
CAS No.: 126840-22-0
Name: 1-Pentan-d11-ol
Molecular Structure:
Molecular Structure of 126840-22-0 (1-Pentan-d11-ol)
Formula: C5HD11O
Molecular Weight: 99.0623
Synonyms: Pentyl-d11 alcohol;
Density: 0.913 g/cm3
Melting Point: -78 °C (lit.)
Boiling Point: 138.5 °C at 760 mmHg
Flash Point: 48.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 10
Safety: 16-26-36/37/39
Transport Information: UN 1105
PSA: 20.23000
LogP: 1.16890
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Specification

The 1-Pentan-d11-ol, with the CAS registry number of 126840-22-0, is also known as Pentyl-d11 alcohol. This chemical's molecular formula is C5HD11O and molecular weight is 99.22. What's more, its systematic name is called (2H11)Pentan-1-ol.

Physical properties about 1-Pentan-d11-ol are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 6.9; (6)ACD/BCF (pH 7.4): 6.9; (7)ACD/KOC (pH 5.5): 138.73; (8)ACD/KOC (pH 7.4): 138.73; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.407; (13)Molar Refractivity: 26.74 cm3; (14)Molar Volume: 108.5 cm3; (15)Surface Tension: 27.1 dyne/cm; (16)Density: 0.913 g/cm3; (17)Flash Point: 48.9 °C; (18)Enthalpy of Vaporization: 43.78 kJ/mol; (19)Boiling Point: 138.5 °C at 760 mmHg; (20)Vapour Pressure: 2.81 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable, and it may catch fire in contact with an ignition source. Hence, keep it away from sources of ignition.

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])[2H]
(2) InChI: InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2
(3) InChIKey: AMQJEAYHLZJPGS-GILSBCIXES