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74829-49-5

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Basic Information
CAS No.: 74829-49-5
Name: 1,4-BUTANEDIOL-1,1,2,2,3,3,4,4-D8
Article Data: 2
Molecular Structure:
Molecular Structure of 74829-49-5 (1,4-BUTANEDIOL-1,1,2,2,3,3,4,4-D8)
Formula: C4H2D8O2
Molecular Weight: 98.0587
Synonyms: 1,1,2,2,3,3,4,4-Octadeutero-1,4-butanediol;(2H8)Butane-1,4-diol;1,4-Butane-d8-diol;
Density: 1.095 g/cm3
Melting Point: 16 °C(lit.)
Boiling Point: 228 °C at 760 mmHg
Flash Point: 105.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 40.46000
LogP: -0.24880
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Specification

The 1,4-Butane-1,1,2,2,3,3,4,4-d8-diol(9CI) is an organic compound with the formula C4H2D8O2. The systematic name of this chemical is (2H8)Butane-1,4-diol. With the CAS registry number 74829-49-5, it is also named as 1,4-Butane-d8-diol. Besides, its molecular weight is 98.17.

The physical properties of 1,4-Butane-1,1,2,2,3,3,4,4-d8-diol(9CI) are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 6.61; (4)ACD/KOC (pH 7.4): 6.61; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 18.46 Å2; (9)Index of Refraction: 1.44; (10)Molar Refractivity: 23.65 cm3; (11)Molar Volume: 89.5 cm3; (12)Polarizability: 9.37×10-24 cm3; (13)Surface Tension: 39.6 dyne/cm; (14)Density: 1.095 g/cm3; (15)Flash Point: 105.9 °C; (16)Enthalpy of Vaporization: 54.01 kJ/mol; (17)Boiling Point: 228 °C at 760 mmHg; (18)Vapour Pressure: 0.0146 mmHg at 25 °C.

Uses of 1,4-Butane-1,1,2,2,3,3,4,4-d8-diol(9CI): it can be used to produce [1,1,2,2,3,3,4,4-2H8]Butane-1,4-diyl bis(methanesulfonate) at temperature of 20 °C. It will need reagent bromine and solvents CH2Cl2 and triethylamine with reaction time of 1.5 hours. The yield is about 100%.

1,4-Butane-1,1,2,2,3,3,4,4-d8-diol(9CI) and Methanesulfonyl chloride can be used to produce [1,1,2,2,3,3,4,4-2H8]Butane-1,4-diyl bis(methanesulfonate)

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

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])O
(2)InChI: InChI=1/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2
(3)InChIKey: WERYXYBDKMZEQL-SVYQBANQEU
(4)Std. InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2/i1D2,2D2,3D2,4D2
(5)Std. InChIKey: WERYXYBDKMZEQL-SVYQBANQSA-N