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| CAS No.: | 181314-48-7 |
|---|---|
| Name: | Xylyl dibutylbenzofuranone |
| Molecular Structure: | |
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| Formula: | C24H30O2 |
| Molecular Weight: | 350.49 |
| Synonyms: | Xylyl dibutylbenzofuranone;3,4-Dibutyl-5-(2,4-dimethylphenyl)benzofuran-2(3H)-one; |
| Density: | 1.043 g/cm3 |
| Boiling Point: | 404.998 °C at 760 mmHg |
| Flash Point: | 170.776 °C |
| Appearance: | White to off white crystalline powder |
| PSA: | 26.30000 |
| LogP: | 6.50580 |
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Specification
The CAS register number of Xylyl dibutylbenzofuranone is 181314-48-7. It also can be called as 3,4-Dibutyl-5-(2,4-dimethylphenyl)benzofuran-2(3H)-one and the systematic name about this chemical is 5,7-di-tert-butyl-3-(3,4-dimethylphenyl)-1-benzofuran-2(3H)-one. The molecular formula about this chemical is C24H30O2 and the molecular weight is 350.49.
Physical properties about Xylyl dibutylbenzofuranone are: (1)ACD/LogP: 5.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 131217; (6)ACD/BCF (pH 7.4): 131217; (7)ACD/KOC (pH 5.5): 160337; (8)ACD/KOC (pH 7.4): 160337; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 106.42 cm3; (14)Molar Volume: 336.175 cm3; (15)Polarizability: 42.188x10-24cm3; (16)Surface Tension: 38.215 dyne/cm; (17)Enthalpy of Vaporization: 65.652 kJ/mol; (18)Boiling Point: 404.998 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Oc1c(cc(cc1C2c3ccc(c(c3)C)C)C(C)(C)C)C(C)(C)C
(2)InChI: InChI=1/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
(3)InChIKey: CYHYIIFODCKQNP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
(5)Std. InChIKey: CYHYIIFODCKQNP-UHFFFAOYSA-N