3,5-DI-TERT-BUTYLPHENOL

The Phenol, 3, 5-bis(1, 1-dimethylethyl)-, with the CAS registry number of 1138-52-9, is also known as 3, 5-Di-tert-butylphenol. Its EINECS registry number is 214-513-4. This chemical's molecular formula is C₁₄H₂₂O and molecular weight is 206.32. What's more, its IUPAC name is 3, 5-Ditert-butylphenol. In addition, this chemical is incompatible with bases, acid chlorides, acid anhydrides, oxidizing agents, brass, steel, copper, copper alloys.

Physical properties about Phenol, 3, 5-bis(1, 1-dimethylethyl)- are: (1)ACD/LogP: 4.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.86; (4)ACD/LogD (pH 7.4): 4.86; (5)ACD/BCF (pH 5.5): 2900.92; (6)ACD/BCF (pH 7.4): 2896.48; (7)ACD/KOC (pH 5.5): 10473.1; (8)ACD/KOC (pH 7.4): 10457.1; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 64.9 cm³; (15)Molar Volume: 221.2 cm³; (16)Surface Tension: 30.1 dyne/cm; (17)Density: 0.932 g/cm³; (18)Flash Point: 127.2 °C; (19)Enthalpy of Vaporization: 53.6 kJ/mol; (20)Boiling Point: 276.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0028 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2-Methyl-propene with Phenol. This reaction needs catalyst AlCl₃. The reaction temperature is 80 °C. The yield is about 98.3 %.

Uses of Phenol, 3, 5-bis(1, 1-dimethylethyl)-: it is used to produce other chemicals. For example, it is used to produce Methyl 3, 5-di-tert-butylphenoxyacetate by heating. The reaction needs reagent CH₃ONa and solvent Methanol. The reaction time is 2 hours. The yield is about 80 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns on contact. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of fire and/or explosion do not breathe fumes.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C
(2) InChI: InChI=1/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
(3) InChIKey: ZDWSNKPLZUXBPE-UHFFFAOYAI