trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one supplier

Name
trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one
EINECS
CAS No. 126566-41-4
Article Data9
CAS DataBase
Density 1.1 g/cm³
Solubility
Melting Point
Formula C₉H₁₄O₃
Boiling Point 288.81 °C at 760 mmHg
Molecular Weight 170.205660
Flash Point 113.179 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (4S,5R)-4-tert-Butoxy-5-hydroxycyclopent-2-en-1-one;
PSA 46.53000
LogP 0.66990

trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one Specification

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

Product Name

trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one

trans-4-t-Butoxy-5-hydroxy-2-cyclopenten-1-one Specification

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