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2052-13-3

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Basic Information
CAS No.: 2052-13-3
Name: Butyl o-cresyl ether
Article Data: 14
Molecular Structure:
Molecular Structure of 2052-13-3 (Butyl o-cresyl ether)
Formula: C11H16O
Molecular Weight: 164.247
Synonyms: butyl o-tolyl ether;1-Butoxy-2-methylbenzene;2-Butoxytoluene;2-Methylphenylbutyl ether;Butyl(2-methylphenyl) ether;n-Butyl-o-cresyl ether;
Density: 0.916 g/cm3
Boiling Point: 225.5 °C at 760 mmHg
Flash Point: 91.6 °C
PSA: 9.23000
LogP: 3.17390
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Specification

The CAS register number of Butyl o-cresyl ether is 2052-13-3. It also can be called as Butyl(2-methylphenyl) ether and the systematic name about this chemical is 1-butoxy-2-methylbenzene. The molecular formula about this chemical is C11H16O and the molecular weight is 164.2441.

Physical properties about Butyl o-cresyl ether are: (1)ACD/LogP: 4.19; (2)ACD/LogD (pH 5.5): 4.19; (3)ACD/LogD (pH 7.4): 4.19; (4)ACD/BCF (pH 5.5): 896.84; (5)ACD/BCF (pH 7.4): 896.84; (6)ACD/KOC (pH 5.5): 4520.14; (7)ACD/KOC (pH 7.4): 4520.14; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 9.23Å2; (11)Index of Refraction: 1.488; (12)Molar Refractivity: 51.65 cm3; (13)Molar Volume: 179.2 cm3; (14)Polarizability: 20.47x10-24cm3; (15)Surface Tension: 30.4 dyne/cm; (16)Enthalpy of Vaporization: 44.32 kJ/mol; (17)Boiling Point: 225.5 °C at 760 mmHg; (18)Vapour Pressure: 0.129 mmHg at 25°C.

Preparation: this chemical can be prepared by butan-1-ol and 1-bromo-2-methyl-benzene. This reaction will need reagent Pd(OAc)2, Cs2CO3, 2'-dimethylamino-1,1'-binaphtyl-2-di-tert-butylphosphine and solvent toluene. The reaction temperature is 70 ℃. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccccc1C)CCCC
(2)InChI: InChI=1/C11H16O/c1-3-4-9-12-11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
(3)InChIKey: JRMXMUCILWKNNW-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C11H16O/c1-3-4-9-12-11-8-6-5-7-10(11)2/h5-8H,3-4,9H2,1-2H3
(5)Std. InChIKey: JRMXMUCILWKNNW-UHFFFAOYSA-N