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80982-62-3

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Basic Information
CAS No.: 80982-62-3
Name: 1-(TRICHLOROMETHYL)BUTYL ACETATE
Article Data: 4
Molecular Structure:
Molecular Structure of 80982-62-3 (1-(TRICHLOROMETHYL)BUTYL ACETATE)
Formula: C7H11Cl3O2
Molecular Weight: 233.522
Synonyms: 2-Pentanol,1,1,1-trichloro-, acetate (9CI);NSC 158357;1-(Trichloromethyl)butyl acetate;1,1,1-Trichloropentan-2-yl acetate;
Density: 1.282 g/cm3
Melting Point: 84 °C
Boiling Point: 280.9 °C at 760 mmHg
Flash Point: 113.3 °C
PSA: 26.30000
LogP: 3.08840
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Specification

The 2-Pentanol,1,1,1-trichloro-, 2-acetate, with the CAS registry number 80982-62-3, is also known as 1-(Trichloromethyl)butyl acetate. This chemical's molecular formula is C7H11Cl3O2 and molecular weight is 233.52. What's more, its systematic name is 1,1,1-Trichloropentan-2-yl acetate.

Physical properties of 2-Pentanol,1,1,1-trichloro-, 2-acetate are: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.469; (8)Molar Refractivity: 50.72 cm3; (9)Molar Volume: 182.1 cm3; (10)Polarizability: 20.1×10-24 cm3; (11)Surface Tension: 35 dyne/cm; (12)Density: 1.282 g/cm3; (13)Flash Point: 113.3 °C; (14)Enthalpy of Vaporization: 51.97 kJ/mol; (15)Boiling Point: 280.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00367 mmHg at 25°C.

Preparation: this chemical can be prepared by trichloromethane and 1,1-diacetoxy-butane at the ambient temperature. This reaction will need reagent aq. NaOH with the reaction time of 1 hour. This reaction will also need catalyst benzyltriethyammonium chloride. The yield is about 57%.

2-Pentanol,1,1,1-trichloro-, 2-acetate can be prepared by trichloromethane and 1,1-diacetoxy-butane at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)C(OC(=O)C)CCC
(2)InChI: InChI=1S/C7H11Cl3O2/c1-3-4-6(7(8,9)10)12-5(2)11/h6H,3-4H2,1-2H3
(3)InChIKey: GDKFQJCNNANHST-UHFFFAOYSA-N