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CAS No.: | 126566-41-4 |
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Name: | trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C9H14O3 |
Molecular Weight: | 170.205660 |
Synonyms: | (4S,5R)-4-tert-Butoxy-5-hydroxycyclopent-2-en-1-one; |
Density: | 1.1 g/cm3 |
Boiling Point: | 288.81 °C at 760 mmHg |
Flash Point: | 113.179 °C |
PSA: | 46.53000 |
LogP: | 0.66990 |
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The trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one, with the CAS registry number of 126566-41-4, is also known as (4S,5R)-4-tert-Butoxy-5-hydroxycyclopent-2-en-1-one. Its molecular formula is C9H14O3 and molecular weight is 170.205660. What's more, its IUPAC name is (4S,5R)-5-Hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
Physical properties about the trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.947; (4)ACD/LogD (pH 7.4): 0.947; (5)ACD/BCF (pH 5.5): 3.089; (6)ACD/BCF (pH 7.4): 3.089; (7)ACD/KOC (pH 5.5): 78.032; (8)ACD/KOC (pH 7.4): 78.029; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 44.934 cm3; (15)Molar Volume: 154.763 cm3; (16)Surface Tension: 37.594 dyne/cm; (17)Density: 1.1 g/cm3; (18)Flash Point: 113.179 °C; (19)Enthalpy of Vaporization: 61.277 kJ/mol; (20)Boiling Point: 288.81 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)O[C@H]1C=CC(=O)[C@@H]1O
(2) InChI: InChI=1/C9H14O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-5,7-8,11H,1-3H3/t7-,8-/m0/s1
(3) InChIKey: VEHNSQDRQWOJEU-YUMQZZPRBS