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217195-91-0

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Basic Information
CAS No.: 217195-91-0
Name: ETHYL 2-HYDROXY-2-(TRIFLUOROMETHYL)-4-METHYLPENT-4-ENOATE 97
Article Data: 16
Molecular Structure:
Molecular Structure of 217195-91-0 (ETHYL 2-HYDROXY-2-(TRIFLUOROMETHYL)-4-METHYLPENT-4-ENOATE 97)
Formula: C9H13F3O3
Molecular Weight: 226.196
Synonyms: Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)-4-pentenoate;
Density: 1.194 g/cm3
Boiling Point: 243.1 °C at 760 mmHg
Flash Point: 100.8 °C
PSA: 46.53000
LogP: 1.80910
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Specification

The 4-Pentenoic acid, 2-hydroxy-4-methyl-2-(trifluoromethyl)-, ethyl ester, with the CAS registry number of 217195-91-0, is also known as Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)-4-pentenoate. This chemical's molecular formula is C9H13F3O3 and molecular weight is 226.1929. Besides, its systematic name is Ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate.

Physical properties about 4-Pentenoic acid, 2-hydroxy-4-methyl-2-(trifluoromethyl)-, ethyl ester are: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.32; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 195.04; (6)ACD/BCF (pH 7.4): 194.72; (7)ACD/KOC (pH 5.5): 1516.64; (8)ACD/KOC (pH 7.4): 1514.15; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 47.04 cm3; (15)Molar Volume: 189.4 cm3; (16)Polarizability: 18.65×10-24 cm3; (17)Surface Tension: 27.9 dyne/cm; (18)Density: 1.194 g/cm3; (19)Flash Point: 100.8 °C; (20)Enthalpy of Vaporization: 55.79 kJ/mol; (21)Boiling Point: 243.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00555 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: O=C(OCC)C(O)(CC(=C)C)C(F)(F)F
(2) InChI: InChI=1/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3
(3) InChIKey: OUJRZMYAWPFRSV-UHFFFAOYAK