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13076-19-2

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Basic Information
CAS No.: 13076-19-2
Name: 1,4-Dioxane-2,5-dione,3,6-dimethyl-, (3R,6S)-
Article Data: 14
Molecular Structure:
Molecular Structure of 13076-19-2 (1,4-Dioxane-2,5-dione,3,6-dimethyl-, (3R,6S)-)
Formula: C6H8O4
Molecular Weight: 144.127
Synonyms: 1,4-Dioxane-2,5-dione,3,6-dimethyl-, trans-; p-Dioxane-2,5-dione, 3,6-dimethyl-, trans- (8CI); meso-Lactide; trans-Lactide
Density: 1.186 g/cm3
Boiling Point: 285.469 °C at 760 mmHg
Flash Point: 150.578 °C
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Specification

The 1,4-Dioxane-2,5-dione,3,6-dimethyl-, (3R,6S)-, with the CAS registry number 13076-19-2, is also known as 1,4-Dioxane-2,5-dione, 3,6-dimethyl-, (3R,6S)-rel-. It belongs to the product categories of classification code of TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. This chemical's molecular formula is C6H8O4 and molecular weight is 144.13. What's more, both its IUPAC name and systematic name are the same which is called (3R,6S)-3,6-Dimethyl-1,4-dioxane-2,5-dione.

Physical properties about 1,4-Dioxane-2,5-dione,3,6-dimethyl-, (3R,6S)- are: (1)ACD/LogP: -1.446; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.45; (4)ACD/LogD (pH 7.4): -1.45; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 3.89; (8)ACD/KOC (pH 7.4): 3.89; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.429; (14) Molar Refractivity: 31.335 cm3; (15)Molar Volume: 121.519 cm3; (16)Polarizability: 12.422×10-24cm3; (17)Surface Tension: 31.383 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 150.578 °C; (20)Enthalpy of Vaporization: 52.452 kJ/mol; (21)Boiling Point: 285.469 °C at 760 mmHg; (22) Vapour Pressure: 0.003 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1O[C@@H](C(=O)O[C@H]1C)C
(2) InChI: InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+
(3) InChIKey: JJTUDXZGHPGLLC-ZXZARUISSA-N