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CAS No.: | 2219-84-3 |
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Name: | 2-METHYL-4-TERT-OCTYLPHENOL |
Molecular Structure: | |
Formula: | C15H24O |
Molecular Weight: | 220.355 |
Synonyms: | o-Cresol,4-(1,1,3,3-tetramethylbutyl)- (6CI,7CI,8CI);2-Methyl-4-(1,1,3,3-tetramethylbutyl)phenol;2-Methyl-4-tert-octylphenol;4-(1,1,3,3-Tetramethylbutyl)-o-cresol;NSC 66444; |
EINECS: | 218-735-2 |
Density: | 0.93 g/cm3 |
Boiling Point: | 304.8 ºC at 760 mmHg |
Flash Point: | 141.8 ºC |
PSA: | 20.23000 |
LogP: | 4.41440 |
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The Phenol,2-methyl-4-(1,1,3,3-tetramethylbutyl)-, with the CAS registry number 2219-84-3, is also known as 2-Methyl-4-tert-octylphenol. This chemical's molecular formula is C15H24O and molecular weight is 220.35. What's more, its systematic name is 2-Methyl-4-(2,4,4-trimethylpentan-2-yl)phenol and its EINECS number is 218-735-2.
Physical properties of Phenol,2-methyl-4-(1,1,3,3-tetramethylbutyl)- are: (1)ACD/LogP: 5.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.39; (4)ACD/LogD (pH 7.4): 5.39; (5)ACD/BCF (pH 5.5): 7351.32; (6)ACD/BCF (pH 7.4): 7346.03; (7)ACD/KOC (pH 5.5): 20376.73; (8)ACD/KOC (pH 7.4): 20362.06; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 69.84 cm3; (15)Molar Volume: 236.9 cm3; (16)Polarizability: 27.68×10-24 cm3; (17)Surface Tension: 31.7 dyne/cm; (18)Density: 0.93 g/cm3; (19)Flash Point: 141.8 °C; (20)Enthalpy of Vaporization: 56.69 kJ/mol; (21)Boiling Point: 304.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000475 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methyl-phenol and 2,4,4-trimethyl-pent-1-ene at room temperature. This reaction will need reagent AlCl3 with the reaction time of 30 min. The yield is about 56%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)O
(2)InChI: InChI=1S/C15H24O/c1-11-9-12(7-8-13(11)16)15(5,6)10-14(2,3)4/h7-9,16H,10H2,1-6H3
(3)InChIKey: DYKCNMUCTREDMF-UHFFFAOYSA-N