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307000-42-6

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Basic Information
CAS No.: 307000-42-6
Name: t-BUTYL METHYLPHENOXY PHENOL
Molecular Structure:
Molecular Structure of 307000-42-6 (t-BUTYL METHYLPHENOXY PHENOL)
Formula: C17H20O2
Molecular Weight: 256.3395
Synonyms: 4-(2-tert-Butyl-5-methylphenoxy)phenol;
Density: 1.062 g/cm3
Boiling Point: 359.519 °C at 760 mmHg
Flash Point: 145.878 °C
PSA: 29.46000
LogP: 4.79040
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Specification

The systematic name of 4-(2-tert-Butyl-5-methylphenoxy)phenol is 4-(2-tert-butyl-5-methylphenoxy)phenol. With the CAS registry number 307000-42-6, it is also named as Phenol,4-[2-(1,1-dimethylethyl)-5-methylphenoxy]-. In addition, its molecular formula is C17H20O2 and molecular weight is 256.3395.

The other characteristics of 4-(2-tert-Butyl-5-methylphenoxy)phenol can be summarized as: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 8945; (6)ACD/BCF (pH 7.4): 8926; (7)ACD/KOC (pH 5.5): 23449; (8)ACD/KOC (pH 7.4): 23401; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.46 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 77.79 cm3; (15)Molar Volume: 241.413 cm3; (16)Polarizability: 30.838×10-24cm3; (17)Surface Tension: 37.926 dyne/cm; (18)Density: 1.062 g/cm3; (19)Flash Point: 145.878 °C; (20)Enthalpy of Vaporization: 62.897 kJ/mol; (21)Boiling Point: 359.519 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O(c1ccc(O)cc1)c2cc(ccc2C(C)(C)C)C
(2)InChI: InChI=1/C17H20O2/c1-12-5-10-15(17(2,3)4)16(11-12)19-14-8-6-13(18)7-9-14/h5-11,18H,1-4H3
(3)InChIKey: CKVHXAPZCATURN-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C17H20O2/c1-12-5-10-15(17(2,3)4)16(11-12)19-14-8-6-13(18)7-9-14/h5-11,18H,1-4H3
(5)Std. InChIKey: CKVHXAPZCATURN-UHFFFAOYSA-N