2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI) supplier

Name
TERT-BUTANOL-D10
EINECS 258-288-0
CAS No. 53001-22-2
Article Data5
CAS DataBase
Density 0.913 g/cm³
Solubility
Melting Point
Formula C₄D₁₀O
Boiling Point 84.6 °C at 760 mmHg
Molecular Weight 84.0434
Flash Point 11.7 °C
Transport Information
Appearance
Safety 9-46
Risk Codes 11-20
Molecular Structure
Hazard Symbols Xn; F
Synonyms tert-Butyl-d9alcohol-d (6CI,7CI);2-Methyl-2-propanol-d10;tert-Butanol-d10;tert-Butylalcohol-d10;
PSA 20.23000
LogP 0.77720

2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI) Specification

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%.

2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI) can react with benzenethiol to produce 2-methyl-2-propyl-d9 phenyl sulfide

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

Product Name

TERT-BUTANOL-D10

2-Propan-1,1,1,3,3,3-d6-ol-d,2-(methyl-d3)- (9CI) Specification

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