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400-31-7

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Basic Information
CAS No.: 400-31-7
Name: 3-Penten-2-one, 1,1,1-trifluoro-4-methyl-
Article Data: 12
Molecular Structure:
Molecular Structure of 400-31-7 (3-Penten-2-one, 1,1,1-trifluoro-4-methyl-)
Formula: C6H7F3O
Molecular Weight: 152.116
Synonyms: 4-Methyl-1,1,1-trifluoropent-3-en-2-one;1,1,1-Trifluoro-4-methylpent-3-en-2-one;
Density: 1.131 g/cm3
Boiling Point: 70.713 °C at 760 mmHg
Flash Point: 17.886 °C
PSA: 17.07000
LogP: 2.08400
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Specification

The 3-Penten-2-one,1,1,1-trifluoro-4-methyl-, with the CAS registry number 400-31-7, is also known as 4-Methyl-1,1,1-trifluoropent-3-en-2-one. This chemical's molecular formula is C6H7F3O and molecular weight is 246.11. What's more, its systematic name is 1,1,1-trifluoro-4-methylpent-3-en-2-one. 

Physical properties of 3-Penten-2-one,1,1,1-trifluoro-4-methyl- are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 60; (6)ACD/BCF (pH 7.4): 60; (7)ACD/KOC (pH 5.5): 649; (8)ACD/KOC (pH 7.4): 649; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.367; (14)Molar Refractivity: 30.233 cm3; (15)Molar Volume: 134.503 cm3; (16)Polarizability: 11.985×10-24cm3; (17)Surface Tension: 19.581 dyne/cm; (18)Density: 1.131 g/cm3; (19)Flash Point: 17.886 °C; (20)Enthalpy of Vaporization: 31.226 kJ/mol; (21)Boiling Point: 70.713 °C at 760 mmHg; (22)Vapour Pressure: 127.446 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)/C=C(\C)C
(2)InChI: InChI=1S/C6H7F3O/c1-4(2)3-5(10)6(7,8)9/h3H,1-2H3
(3)InChIKey: MADVMHHBWSVUQF-UHFFFAOYSA-N