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CAS No.: | 538-44-3 |
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Name: | 4,4-dimethyl-1-phenylpent-1-en-3-one |
Article Data: | 79 |
Molecular Structure: | |
Formula: | C13H16O |
Molecular Weight: | 188.269 |
Synonyms: | 4,4-Dimethyl-1-phenyl-pent-1-en-3-one;Ketone, tert-butyl styryl; |
EINECS: | 208-693-3 |
Density: | 0.972 g/cm3 |
Melting Point: | 43°C |
Boiling Point: | 296 °C at 760 mmHg |
Flash Point: | 108.4 °C |
PSA: | 17.07000 |
LogP: | 3.31500 |
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The 1-Penten-3-one,4,4-dimethyl-1-phenyl-, with the CAS registry number 538-44-3, is also known as 4,4-Dimethyl-1-phenyl-pent-1-en-3-one and Ketone, tert-butyl styryl. Its EINECS registry number is 208-693-3. This chemical's molecular formula is C13H16O and molecular weight is 188.2655. What's more, both its IUPAC name and systematic name are the same which is called (1E)-4,4-Dimethyl-1-phenylpent-1-en-3-one.
Physical properties about this chemical are: (1)ACD/LogP: 3.40; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 226.35; (6)ACD/BCF (pH 7.4): 226.35; (7)ACD/KOC (pH 5.5): 1687.18; (8)ACD/KOC (pH 7.4): 1687.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 60.66 cm3; (15)Molar Volume: 193.6 cm3; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 0.972 g/cm3; (18)Flash Point: 108.4 °C; (19)Enthalpy of Vaporization: 53.58 kJ/mol; (20)Boiling Point: 296 °C at 760 mmHg; (21)Vapour Pressure: 0.00147 mmHg at 25 °C.
Uses of 1-Penten-3-one,4,4-dimethyl-1-phenyl-: it is used to produce other chemicals. For example, it is used to produce 2,2-Dimethyl-5-phenyl-pentan-3-one.
The reaction occurs with reagent Catecholborane and solvent Tetrahydrofuran. The yield is 94%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C\c1ccccc1)C(C)(C)C
(2) InChI: InChI=1/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
(3) InChIKey: YHFHIZDYJXYXOJ-MDZDMXLPBZ