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202480-74-8

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Basic Information
CAS No.: 202480-74-8
Name: 1,2-Propylene-D6 carbonate
Molecular Structure:
Molecular Structure of 202480-74-8 (1,2-Propylene-D6 carbonate)
Formula: C4D6O3
Molecular Weight: 108.13
Synonyms: Propylene-d6carbonate;4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one;1,3-dioxolan-2-one-4,4,5-d3, 5-(methyl-d3)-;4-(2H3)Methyl(2H3)-1,3-dioxolan-2-one;
Density: 1.239 g/cm3
Boiling Point: 241.699 °C at 760 mmHg
Flash Point: 135.257 °C
Appearance: colourless liquid
PSA: 35.53000
LogP: 0.54170
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Specification

The 1,2-Propylene-D6 carbonate, with the CAS registry number 202480-74-8, has the systematic name of 4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-one. It is a kind of colourless liquid, and belongs to the product category of Isotope Labeled Compounds. And the molecular formula of the chemical is C4D6O3.

The characteristics of 1,2-Propylene-D6 carbonate are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 14.255; (5)ACD/KOC (pH 7.4): 14.255; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 35.53 Å2; (10)Index of Refraction: 1.416; (11)Molar Refractivity: 21.884 cm3; (12)Molar Volume: 87.292 cm3; (13)Polarizability: 8.676×10-24cm3; (14)Surface Tension: 30.032 dyne/cm; (15)Density: 1.239 g/cm3; (16)Flash Point: 135.257 °C; (17)Enthalpy of Vaporization: 47.866 kJ/mol; (18)Boiling Point: 241.699 °C at 760 mmHg; (19)Vapour Pressure: 0.035 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C1(C(OC(=O)O1)([2H])C([2H])([2H])[2H])[2H]
(2)InChI: InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3/i1D3,2D2,3D
(3)InChIKey: RUOJZAUFBMNUDX-LIDOUZCJEJ