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| CAS No.: | 18114-49-3 |
|---|---|
| Name: | 2,3-butanedione trimer |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C12H18O6 |
| Molecular Weight: | 258.271 |
| Synonyms: | 2,3-Butanedione trimer; |
| Density: | 1.279 g/cm3 |
| Boiling Point: | 370.2 °C at 760 mmHg |
| Flash Point: | 137.5 °C |
| PSA: | 82.06000 |
| LogP: | 0.51120 |
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Specification
The Ethanone,1-(2-acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)-, with the CAS registry number 18114-49-3, is also known as 2,3-Butanedione trimer. This chemical's molecular formula is C12H18O6 and molecular weight is 258.2677. What's more, its systematic name is called 1,1'-(6a-Hydroxy-2,3a,5-trimethyltetrahydrofuro[2,3-d][1,3]dioxole-2,5-diyl)diethanone (non-preferred name).
Physical properties about Ethanone,1-(2-acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)- are: (1)ACD/LogP: 2.90; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 71.06 Å2; (7)Index of Refraction: 1.502; (8)Molar Refractivity: 59.66 cm3; (9)Molar Volume: 201.9 cm3; (10)Polarizability: 23.65×10-24 cm3; (11)Surface Tension: 45.7 dyne/cm; (12)Density: 1.279 g/cm3; (13)Flash Point: 137.5 °C; (14)Enthalpy of Vaporization: 71.4 kJ/mol; (15)Boiling Point: 370.2 °C at 760 mmHg; (16)Vapour Pressure: 5.47E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C1(OC2(OC(OC2(O)C1)(C(=O)C)C)C)C)C
(2) InChI: InChI=1/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3
(3) InChIKey: TXTNKDRGVWKECN-UHFFFAOYAZ