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73441-42-6

Basic Information
CAS No.: 73441-42-6
Name: Methyl 5-chloro-2,2-dimethylvalerate
Article Data: 2
Molecular Structure:
Molecular Structure of 73441-42-6 (Methyl 5-chloro-2,2-dimethylvalerate)
Formula: C8H15ClO2
Molecular Weight: 178.659
Synonyms: Methyl 5-chloro-2,2-dimethylpentanoate;
Density: 1.018 g/cm3
Boiling Point: 213.931 °C at 760 mmHg
Flash Point: 86.997 °C
PSA: 26.30000
LogP: 2.20460
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Specification

The CAS registry number of Methyl-5-chloro-2,2-dimethylvalerate is 73441-42-6. This chemical's molecular formula is C8H15ClO2 and molecular weight is 178.66. What's more, its systematic name is called Methyl 5-chloro-2,2-dimethylpentanoate.

Physical properties about Methyl-5-chloro-2,2-dimethylvalerate are: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 25.36; (6)ACD/BCF (pH 7.4): 25.36; (7)ACD/KOC (pH 5.5): 352.18; (8)ACD/KOC (pH 7.4): 352.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 45.702 cm3; (15)Molar Volume: 175.505 cm3; (16)Polarizability: 18.118×10-24cm3; (17)Surface Tension: 29.408 dyne/cm; (18)Density: 1.018 g/cm3; (19)Flash Point: 86.997 °C; (20)Enthalpy of Vaporization: 45.026 kJ/mol; (21)Boiling Point: 213.931 °C at 760 mmHg; (22)Vapour Pressure: 0.16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCCC(C)(C)C(=O)OC
(2) InChI: InChI=1S/C8H15ClO2/c1-8(2,5-4-6-9)7(10)11-3/h4-6H2,1-3H3
(3) InChIKey: AJPFLSFTFNACIR-UHFFFAOYSA-N