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113435-99-7

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Basic Information
CAS No.: 113435-99-7
Name: ETHYL BUTYRATE-4,4,4-D3
Article Data: 2
Molecular Structure:
Molecular Structure of 113435-99-7 (ETHYL BUTYRATE-4,4,4-D3)
Formula: C6H9D3O2
Molecular Weight: 119.136
Synonyms: Ethyl (4,4,4-2H3)butanoate;Ethyl butyrate-4,4,4-D3;
Density: 0.909 g/cm3
Boiling Point: 122.436 °C at 760 mmHg
Flash Point: 19.444 °C
PSA: 26.30000
LogP: 1.34960
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Specification

The Butanoic-4,4,4-d3 acid,ethyl ester has CAS registry number 113435-99-7. The molecular formula of this chemical is C6H9D3O2 and its molecular weight is 119.18. What's more, its systematic name is Ethyl (4,4,4-2H3)butanoate.

Physical properties about Butanoic-4,4,4-d3 acid,ethyl ester are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.804; (4)ACD/LogD (pH 7.4): 1.804; (5)ACD/BCF (pH 5.5): 13.842; (6)ACD/BCF (pH 7.4): 13.842; (7)ACD/KOC (pH 5.5): 228.288; (8)ACD/KOC (pH 7.4): 228.288; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.398; (14)Molar Refractivity: 31.621 cm3; (15)Molar Volume: 131.058 cm3; (16)Polarizability: 12.536×10-24 cm3; (17)Surface Tension: 25.878 dyne/cm; (18)Density: 0.909 g/cm3; (19)Flash Point: 19.444 °C; (20)Enthalpy of Vaporization: 35.47 kJ/mol; (21)Boiling Point: 122.436 °C at 760 mmHg; (22)Vapour Pressure: 13.941 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])([2H])CCC(=O)OCC
(2) InChI: InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3/i1D3
(3) InChIKey: OBNCKNCVKJNDBV-FIBGUPNXEL