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63846-76-4

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Basic Information
CAS No.: 63846-76-4
Name: Ethyl 2,4,6-triisopropylbenzoate
Article Data: 10
Molecular Structure:
Molecular Structure of 63846-76-4 (Ethyl 2,4,6-triisopropylbenzoate)
Formula: C18H28O2
Molecular Weight: 276.419
Synonyms: 2,4,6-Triisopropylbenzoic acid ethyl ester;
Density: 0.94 g/cm3
Boiling Point: 352.6 °C at 760 mmHg
Flash Point: 137.8 °C
Safety: 24/25
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Specification

The Ethyl 2, 4, 6-triisopropylbenzoate, with the CAS registry number 63846-76-4, is also known as 2, 4, 6-Triisopropylbenzoic acid ethyl ester. This chemical's molecular formula is C18H28O2 and molecular weight is 276.41. What's more, its systematic name is Ethyl 2, 4, 6-tris(1-methylethyl)benzoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from strong oxidant, strong reductant, light, heat source, ignition source. During using it, you should avoid contacting with skin and eyes.

Physical properties about Ethyl 2, 4, 6-triisopropylbenzoate are: (1)ACD/LogP: 6.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.74; (4)ACD/LogD (pH 7.4): 6.74; (5)ACD/BCF (pH 5.5): 78570.05; (6)ACD/BCF (pH 7.4): 78570.05; (7)ACD/KOC (pH 5.5): 111072.15; (8)ACD/KOC (pH 7.4): 111072.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 85.21 cm3; (15)Molar Volume: 294 cm3; (16)Polarizability: 33.78×10-24 cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.94 g/cm3; (19)Flash Point: 137.8 °C; (20)Enthalpy of Vaporization: 59.74 kJ/mol; (21)Boiling Point: 352.6 °C at 760 mmHg; (22)Vapour Pressure: 3.8E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1c(cc(cc1C(C)C)C(C)C)C(C)C
(2) InChI: InChI=1/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3
(3) InChIKey: SNMLXTDVQDHSKS-UHFFFAOYAP