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| CAS No.: | 97889-86-6 |
|---|---|
| Name: | tetra-sec-butylphenol |
| Molecular Structure: | |
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| Formula: | C22H38O |
| Molecular Weight: | 318.53652 |
| Synonyms: | tetra-sec-butylphenol |
| EINECS: | 308-164-8 |
| Density: | 0.899 g/cm3 |
| Boiling Point: | 393.8 °C at 760 mmHg |
| Flash Point: | 177.7 °C |
| PSA: | 20.23000 |
| LogP: | 7.44620 |
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Specification
The Phenol,tetrakis(1-methylpropyl)- (9CI) is an organic compound with the formula C22H38O. The IUPAC name of this chemical is 2,3,4,5-tetra(butan-2-yl)phenol. With the CAS registry number 97889-86-6, it is also named as Tetra-sec-butylphenol.
Physical properties about Phenol,tetrakis(1-methylpropyl)- (9CI) are: (1)ACD/LogP: 8.96; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.96; (4)ACD/LogD (pH 7.4): 8.96; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1789256.75; (8)ACD/KOC (pH 7.4): 1788188.38; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 103.4 cm3; (15)Molar Volume: 354.1 cm3; (16)Polarizability: 40.99×10-24cm3; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.899 g/cm3; (19)Flash Point: 177.7 °C; (20)Enthalpy of Vaporization: 66.88 kJ/mol; (21)Boiling Point: 393.8 °C at 760 mmHg; (22)Vapour Pressure: 9.15E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(c(c(c1C(C)CC)C(C)CC)C(C)CC)C(C)CC
(2)InChI: InChI=1/C22H38O/c1-9-14(5)18-13-19(23)21(16(7)11-3)22(17(8)12-4)20(18)15(6)10-2/h13-17,23H,9-12H2,1-8H3
(3)InChIKey: CBHPYQFMMHSJAU-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C22H38O/c1-9-14(5)18-13-19(23)21(16(7)11-3)22(17(8)12-4)20(18)15(6)10-2/h13-17,23H,9-12H2,1-8H3
(5)Std. InChIKey: CBHPYQFMMHSJAU-UHFFFAOYSA-N