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CAS No.: | 33813-32-0 |
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Name: | BIS (TERT-BUTYL) ISOPHTHALATE |
Molecular Structure: | |
Formula: | C16H22O4 |
Molecular Weight: | 278.348 |
Synonyms: | BIS (TERT-BUTYL) ISOPHTHALATE;Nsc243724;1,3-Benzenedicarboxylic acid, bis(1,1-diMethylethyl) ester |
Density: | 1.052 g/cm3 |
Boiling Point: | 346.1 °C at 760 mmHg |
Flash Point: | 162.5 °C |
PSA: | 52.60000 |
LogP: | 3.59720 |
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The Bis(tert-butyl) isophthalate is an organic compound with the formula C16H22O4. The systematic name of this chemical is di-tert-butyl benzene-1,3-dicarboxylate. With the CAS registry number 33813-32-0, it is also named as 1,3-benzenedicarboxylic acid, bis(1,1-dimethylethyl) ester. In addition, the molecular weight is 278.34.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.91; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.498; (8)Molar Refractivity: 77.52 cm3; (9)Molar Volume: 264.3 cm3; (10)Polarizability: 30.73×10-24 cm3; (11)Surface Tension: 35.6 dyne/cm; (12)Density: 1.052 g/cm3; (13)Flash Point: 162.5 °C; (14)Enthalpy of Vaporization: 59.02 kJ/mol; (15)Boiling Point: 346.1 °C at 760 mmHg; (16)Vapour Pressure: 5.9E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)c1cccc(C(=O)OC(C)(C)C)c1
2. InChI:InChI=1/C16H22O4/c1-15(2,3)19-13(17)11-8-7-9-12(10-11)14(18)20-16(4,5)6/h7-10H,1-6H3
3. InChIKey:JCBDRGVENJADNA-UHFFFAOYAM
4. Std. InChI:InChI=1S/C16H22O4/c1-15(2,3)19-13(17)11-8-7-9-12(10-11)14(18)20-16(4,5)6/h7-10H,1-6H3
5. Std. InChIKey:JCBDRGVENJADNA-UHFFFAOYSA-N