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Basic Information
CAS No.: 24704-57-2
Name: METHYL-D3 ACETATE
Article Data: 14
Molecular Structure:
Molecular Structure of 24704-57-2 (METHYL-D3 ACETATE)
Formula: C3H3D3O2
Molecular Weight: 77.0556
Synonyms: Methoxy-D3 Acetate;
Density: 0.946 g/cm3
Boiling Point: 44.018 °C at 760 mmHg
PSA: 26.30000
LogP: 0.17930
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Specification

The Methan-d3-ol,acetate (6CI,9CI), with the CAS registry number of 24704-57-2, is also known as Methoxy-D3 Acetate. Its molecular formula is C3H3D3O2 and molecular weight is 77.1. What's more, its systematic name is (2H3)Methyl acetate.

Physical properties about the Methan-d3-ol,acetate (6CI,9CI) are: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.276; (4)ACD/LogD (pH 7.4): 0.276; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.651; (8)ACD/KOC (pH 7.4): 33.651; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.354; (14)Molar Refractivity: 17.722 cm3; (15)Molar Volume: 81.538 cm3; (16)Surface Tension: 21.827 dyne/cm; (17)Density: 0.946 g/cm3; (18)Enthalpy of Vaporization: 30.32 kJ/mol; (19)Boiling Point: 44.018 °C at 760 mmHg; (20)Vapour Pressure: 368.35 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])OC(=O)C
(2) InChI: InChI=1/C3H6O2/c1-3(4)5-2/h1-2H3/i2D3
(3) InChIKey: KXKVLQRXCPHEJC-BMSJAHLVEI