CAS No.6668-24-2,2-METHYL-1-PHENYL-BUTANE-1,3-DIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6668-24-2
Name:	2-METHYL-1-PHENYL-BUTANE-1,3-DIONE
Article Data:	31

Formula:	C₁₁H₁₂O₂
Molecular Weight:	176.215
Synonyms:	1,3-Butanedione, 2-methyl-1-phenyl-;
Density:	1.048 g/cm³
Boiling Point:	271.7 °C at 760 mmHg
Flash Point:	100.7 °C
PSA:	34.14000
LogP:	2.09440

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Specification

The 2-Methyl-1-phenylbutane-1,3-dione, with the CAS registry number of 6668-24-2, is also known as 1,3-Butanedione, 2-methyl-1-phenyl-. Its molecular formula is C₁₁H₁₂O₂ and molecular weight is 176.21178. What's more, its IUPAC name is 2-Methyl-1-phenylbutane-1,3-dione. ].

Physical properties about the 2-Methyl-1-phenylbutane-1,3-dione are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 88.81; (6)ACD/BCF (pH 7.4): 88.45; (7)ACD/KOC (pH 5.5): 863.59; (8)ACD/KOC (pH 7.4): 860.07; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 50.16 cm³; (15)Molar Volume: 167.9 cm³; (16)Surface Tension: 36.9 dyne/cm; (17)Density: 1.048 g/cm³; (18)Flash Point: 100.7 °C; (19)Enthalpy of Vaporization: 50.99 kJ/mol; (20)Boiling Point: 271.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00635 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1)C(C(=O)C)C
(2) InChI: InChI=1/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3
(3) InChIKey: IRNJRGVFXLVQEK-UHFFFAOYAO