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CAS No.: | 49623-71-4 |
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Name: | 2,4,6-TRIISOPROPYLBENZOIC ACID |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C16H24O2 |
Molecular Weight: | 248.365 |
Synonyms: | Benzoicacid, 2,4,6-triisopropyl- (6CI);2,4,6-Triisopropylbenzoic acid;2,4,6-Triisopropylphenylcarboxylic acid;NSC 60075;2,4,6-tri(propan-2-yl)benzoic acid; |
EINECS: | 256-400-2 |
Density: | 0.984 g/cm3 |
Melting Point: | 184-187°C |
Boiling Point: | 318.7 °C at 760 mmHg |
Flash Point: | 158.6 °C |
Solubility: | Slightly soluble in water. |
Appearance: | white powder |
Hazard Symbols: | Xn,Xi |
Risk Codes: | R20/21/22 |
PSA: | 37.30000 |
LogP: | 4.75500 |
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The Benzoic acid,2,4,6-tris(1-methylethyl)-, with the CAS registry number 49623-71-4 and EINECS registry number 256-400-2, has the systematic name and IUPAC name of 2,4,6-tri(propan-2-yl)benzoic acid. It is a kind of white powder, and belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C16H24O2.
The characteristics of Benzoic acid,2,4,6-tris(1-methylethyl)- are as followings: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 111.08; (6)ACD/BCF (pH 7.4): 14.2; (7)ACD/KOC (pH 5.5): 237.59; (8)ACD/KOC (pH 7.4): 30.37; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 75.73 cm3; (15)Molar Volume: 252.1 cm3; (16)Polarizability: 30.02×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 0.984 g/cm3; (19)Flash Point: 158.6 °C; (20)Enthalpy of Vaporization: 59.14 kJ/mol; (21)Boiling Point: 318.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000149 mmHg at 25°C.
Uses of Benzoic acid,2,4,6-tris(1-methylethyl)-: It can react with bromoethane to produce 2,4,6-triisopropyl-benzoic acid ethyl ester. This reaction will need reagent tetra-n-butylammonium hydrogen sulfate and NaOH, and the menstruum CHCl3 and H2O. The reaction time is 16 hours with ambient temperature, and the yield is about 89%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
(2)InChI: InChI=1/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
(3)InChIKey: ULVHAZFBJJXIDO-UHFFFAOYAH