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CAS No.: | 39199-22-9 |
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Name: | 3,3-dimethyl-1-phenoxybutan-2-one |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C12H16O2 |
Molecular Weight: | 192.258 |
Synonyms: | 3,3-Dimethyl-1-phenoxy-2-butanone;NSC 86599; |
Density: | 0.995g/cm3 |
Boiling Point: | 271 °C at 760 mmHg |
Flash Point: | 105.8 °C |
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The 2-Butanone, 3, 3-dimethyl-1-phenoxy-, with the CAS registry number 39199-22-9, is also known as 3, 3-Dimethyl-1-phenoxy-2-butanone. This chemical's molecular formula is C12H16O2 and molecular weight is 192.2542. What's more, its IUPAC name is 3, 3-Dimethyl-1-phenoxybutan-2-one.
Physical properties about 2-Butanone, 3, 3-dimethyl-1-phenoxy- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.15; (6)ACD/BCF (pH 7.4): 31.15; (7)ACD/KOC (pH 5.5): 408; (8)ACD/KOC (pH 7.4): 408; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 56.09 cm3; (15)Molar Volume: 193.1 cm3; (16)Polarizability: 22.23×10-24 cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.995 g/cm3; (19)Flash Point: 105.8 °C; (20)Enthalpy of Vaporization: 50.92 kJ/mol; (21)Boiling Point: 271 °C at 760 mmHg; (22)Vapour Pressure: 0.00661 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(COc1ccccc1)C(C)(C)C
(2) InChI: InChI=1/C12H16O2/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
(3) InChIKey: CGLXGSYPQYDTDY-UHFFFAOYAX