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72182-69-5

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Basic Information
CAS No.: 72182-69-5
Name: 2-METHYL-D3-PROPYL-3,3,3-D3 ALCOHOL
Article Data: 2
Molecular Structure:
Molecular Structure of 72182-69-5 (2-METHYL-D3-PROPYL-3,3,3-D3 ALCOHOL)
Formula: C4H4D6O
Molecular Weight: 80.0752
Synonyms: 1-Propan-3,3,3-d3-ol, 2-(methyl-d3)-;3,3,3-Trideuterio-2-(trideuteriomethyl)propan-1-ol;
Density: 0.867 g/cm3
Boiling Point: 105.039 °C at 760 mmHg
Flash Point: 27.778 °C
PSA: 20.23000
LogP: 0.63470
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Specification

The 1-Propan-3,3,3-d3-ol,2-(methyl-d3)- (9CI), with the CAS registry number 3469-20-3, is also known as 1-Propan-3,3,3-d3-ol, 2-(methyl-d3)-. The molecular formula of this chemical is C4H4D6O and molecular weight is 80.16. What's more, its IUPAC name is 3,3,3-Trideuterio-2-(trideuteriomethyl)propan-1-ol.

Physical properties of 1-Propan-3,3,3-d3-ol,2-(methyl-d3)- (9CI) are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.683; (4)ACD/LogD (pH 7.4): 0.683; (5)ACD/BCF (pH 5.5): 1.944; (6)ACD/BCF (pH 7.4): 1.944; (7)ACD/KOC (pH 5.5): 56.021; (8)ACD/KOC (pH 7.4): 56.021; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.393; (14)Molar Refractivity: 22.074 cm3; (15)Molar Volume: 92.445 cm3; (16)Polarizability: 8.751×10-24 cm3; (17)Surface Tension: 24.374 dyne/cm; (18)Density: 0.867 g/cm3; (19)Flash Point: 27.778 °C; (20)Enthalpy of Vaporization: 41.82 kJ/mol; (21)Boiling Point: 105.039 °C at 760 mmHg; (22)Vapour Pressure: 16.431 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CO
(2)InChI: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3/i1D3,2D3
(3)InChIKey: ZXEKIIBDNHEJCQ-WFGJKAKNSA-N