2,4,6-Tri-tert-butylphenol (732-26-3)

The 2,4,6-Tri-tert-butylphenol, with the cas registry number 732-26-3, has the IUPAC name of 2,4,6-tritert-butylphenol. This is a kind of yellow crystalline powder and is in soluble in water. Its product categories are various, including industrial/fine chemicals; organics; organic building blocks; oxygen compounds; phenols. Besides, it is used as an antiager for natural rubber, and an inefficient stabilizer for synthetic rubber.

The characteristics of this chemical are as below: (1)ACD/LogP: 6.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.55; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 55676.36; (6)ACD/BCF (pH 7.4): 55675.99; (7)ACD/KOC (pH 5.5): 86802.62; (8)ACD/KOC (pH 7.4): 86802.05; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 83.29 cm³; (15)Molar Volume: 287.9 cm³; (16)Polarizability: 33.02 ×10^-24 cm³; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.911 g/cm³; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.74 kJ/mol; (21)Boiling Point: 278 °C at 760 mmHg; (22)Vapour Pressure: 0.00259 mmHg at 25°C; (23)Exact Mass: 262.229666; (24)MonoIsotopic Mass: 262.229666; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 19; (27)Formal Charge: 0; (28)Complexity: 273.

Production method of this chemical is as below: 4-bromo-2,4,6-tri-tert-butyl-cyclohexa-2,5-dienone could react to produce 2,4,6-tri-tert-butyl-phenol, with the following condition: solvent: propan-2-ol; reaction time: 1 hour; yield: 80%; other condition: heating.

Use of 2,4,6-Tri-tert-butylphenol: 2,4,6-Tri-tert-butylphenol could react with tert-butyl hydroperoxide to produce 2,4,6-tri-tert-butyl-4-tert-butylperoxy-cyclohexa-2,5-dienone, with the following condition: reagent: cobalt naphthenate and benzene.

When you are using this chemical, please be very cautious. For one thing, this is harmful to our health. It is irritating to eyes, respiratory system and skin, and if swallowed, it will bring damage to our health. Therefore, you should take the following instruction to protect yourself. Wear suitable protective clothing, gloves and eye/face protection, and then avoid contacting with skin and eyes. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). For another thing, it is very Toxic to the environment. Being toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment, and it may cause long-term adverse effects in the aquatic environment. Lastly, this is highly flammable. It could cause burns. Therefor, while keeping, this material and/or its container must be disposed of as hazardous waste. And then avoid releasing to the environment, with refering to special instructions safety data sheet. 

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

Below are the toxicity information of this chemical:

The 2,4,6-Tri-tert-butylphenol, with the cas registry number 732-26-3, has the IUPAC name of 2,4,6-tritert-butylphenol. This is a kind of yellow crystalline powder and is in soluble in water. Its product categories are various, including industrial/fine chemicals; organics; organic building blocks; oxygen compounds; phenols. Besides, it is used as an antiager for natural rubber, and an inefficient stabilizer for synthetic rubber.

The characteristics of this chemical are as below: (1)ACD/LogP: 6.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.55; (4)ACD/LogD (pH 7.4): 6.55; (5)ACD/BCF (pH 5.5): 55676.36; (6)ACD/BCF (pH 7.4): 55675.99; (7)ACD/KOC (pH 5.5): 86802.62; (8)ACD/KOC (pH 7.4): 86802.05; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 83.29 cm³; (15)Molar Volume: 287.9 cm³; (16)Polarizability: 33.02 ×10^-24 cm³; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.911 g/cm³; (19)Flash Point: 129.3 °C; (20)Enthalpy of Vaporization: 53.74 kJ/mol; (21)Boiling Point: 278 °C at 760 mmHg; (22)Vapour Pressure: 0.00259 mmHg at 25°C; (23)Exact Mass: 262.229666; (24)MonoIsotopic Mass: 262.229666; (25)Topological Polar Surface Area: 20.2; (26)Heavy Atom Count: 19; (27)Formal Charge: 0; (28)Complexity: 273.

Production method of this chemical is as below: 4-bromo-2,4,6-tri-tert-butyl-cyclohexa-2,5-dienone could react to produce 2,4,6-tri-tert-butyl-phenol, with the following condition: solvent: propan-2-ol; reaction time: 1 hour; yield: 80%; other condition: heating.

Use of 2,4,6-Tri-tert-butylphenol: 2,4,6-Tri-tert-butylphenol could react with tert-butyl hydroperoxide to produce 2,4,6-tri-tert-butyl-4-tert-butylperoxy-cyclohexa-2,5-dienone, with the following condition: reagent: cobalt naphthenate and benzene.

When you are using this chemical, please be very cautious. For one thing, this is harmful to our health. It is irritating to eyes, respiratory system and skin, and if swallowed, it will bring damage to our health. Therefore, you should take the following instruction to protect yourself. Wear suitable protective clothing, gloves and eye/face protection, and then avoid contacting with skin and eyes. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). For another thing, it is very Toxic to the environment. Being toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment, and it may cause long-term adverse effects in the aquatic environment. Lastly, this is highly flammable. It could cause burns. Therefor, while keeping, this material and/or its container must be disposed of as hazardous waste. And then avoid releasing to the environment, with refering to special instructions safety data sheet. 

Additionally, you could convert the following datas into the molecular structure:
(1)SMILES:Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
(2)InChI:InChI=1/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

Below are the toxicity information of this chemical: