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CAS No.: | 136796-00-4 |
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Name: | 3-(4-acetyl-2-hydroxyphenyl)-3-methoxybutan-2-one |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C13H16O4 |
Molecular Weight: | 236.26 |
Density: | 1.146 g/cm3 |
Boiling Point: | 401.5 °C at 760 mmHg |
Flash Point: | 151.6 °C |
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The IUPAC name of this chemical is 3-(4-Acetyl-2-hydroxy-phenyl)-3-methoxy-butan-2-one. The CAS registry number is 136796-00-4. In addition, the molecular formula is C13H16O4 and the molecular weight is 236.26. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about 3-(4-Acetyl-2-hydroxy-phenyl)-3-methoxy-butan-2-one are: (1)ACD/LogP: 1.05; (2)ACD/LogD (pH 5.5): 1.05; (3)ACD/LogD (pH 7.4): 1.01; (4)ACD/BCF (pH 5.5): 3.68; (5)ACD/BCF (pH 7.4): 3.39; (6)ACD/KOC (pH 5.5): 88.48; (7)ACD/KOC (pH 7.4): 81.45; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 52.6 Å2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 62.95 cm3; (14)Molar Volume: 206 cm3; (15)Polarizability: 24.95 ×10-24cm3; (16)Surface Tension: 40.5 dyne/cm; (17)Density: 1.146 g/cm3; (18)Flash Point: 151.6 °C; (19)Enthalpy of Vaporization: 67.8 kJ/mol; (20)Boiling Point: 401.5 °C at 760 mmHg; (21)Vapour Pressure: 5.07E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(OC)(c1ccc(cc1O)C(=O)C)C)C
(2)InChI: InChI=1/C13H16O4/c1-8(14)10-5-6-11(12(16)7-10)13(3,17-4)9(2)15/h5-7,16H,1-4H3
(3)InChIKey: ALJDYZBMOUETDA-UHFFFAOYAA