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CAS No.: | 53001-22-2 |
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Name: | TERT-BUTANOL-D10 |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C4D10O |
Molecular Weight: | 84.0434 |
Synonyms: | tert-Butyl-d9alcohol-d (6CI,7CI);2-Methyl-2-propanol-d10;tert-Butanol-d10;tert-Butylalcohol-d10; |
EINECS: | 258-288-0 |
Density: | 0.913 g/cm3 |
Boiling Point: | 84.6 °C at 760 mmHg |
Flash Point: | 11.7 °C |
Hazard Symbols: | Xn; F |
Risk Codes: | 11-20 |
Safety: | 9-46 |
PSA: | 20.23000 |
LogP: | 0.77720 |
The 2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI), with the CAS registry number 53001-22-2 and EINECS registry number 258-288-0, has the systematic name of 2-(2H3)methyl(2H6)propan-2-(2H)ol. It is a kind of clear colorless liquid. And the molecular formula of this chemical is C4D10O.
The physical properties of 2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI) are as following: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 1.44; (6)ACD/BCF (pH 7.4): 1.44; (7)ACD/KOC (pH 5.5): 45.09; (8)ACD/KOC (pH 7.4): 45.09; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.394; (14)Molar Refractivity: 22.08 cm3; (15)Molar Volume: 92.1 cm3; (16)Polarizability: 8.75×10-24cm3; (17)Surface Tension: 23.6 dyne/cm; (18)Density: 0.913 g/cm3; (19)Flash Point: 11.7 °C; (20)Enthalpy of Vaporization: 37.89 kJ/mol; (21)Boiling Point: 84.6 °C at 760 mmHg; (22)Vapour Pressure: 46 mmHg at 25°C.
Uses of 2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI): It can react with benzenethiol to produce 2-methyl-2-propyl-d9 phenyl sulfide. This reaction will need reagent 75percent (D2O) sulfuric acid-d2. The reaction time is 1 hour with temperature of 0°C, and the yield is about 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C(O[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
(2)InChI: InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D
(3)InChIKey: DKGAVHZHDRPRBM-SGLLWXCUEO