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6645-32-5

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Basic Information
CAS No.: 6645-32-5
Name: Mesitylmethyl (benzoylamino)acetate
Molecular Structure:
Molecular Structure of 6645-32-5 (Mesitylmethyl (benzoylamino)acetate)
Formula: C19H21NO3
Molecular Weight: 311.381
Synonyms: Hippuric acid 2,4,6-trimethylbenzyl ester;
Density: 1.128 g/cm3
Boiling Point: 516.8 °C at 760 mmHg
Flash Point: 266.3 °C
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  • HIPPURIC ACID 2,4,6-TRIMETHYLBENZYL ESTER

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Specification

The Mesitylmethyl (benzoylamino)acetate, with the CAS registry number of 6645-32-5, is also known as Hippuric acid 2,4,6-trimethylbenzyl ester. Its molecular formula is C19H21NO3 and molecular weight is 311.37. What's more, its systematic name is 2,4,6-Trimethylbenzyl N-(phenylcarbonyl)glycinate.

Physical properties about the Mesitylmethyl (benzoylamino)acetate are: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 701.59; (6)ACD/BCF (pH 7.4): 701.59; (7)ACD/KOC (pH 5.5): 3791.65; (8)ACD/KOC (pH 7.4): 3791.64; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 89.87 cm3; (15)Molar Volume: 275.8 cm3; (16)Surface Tension: 43.8 dyne/cm; (17)Density: 1.128 g/cm3; (18)Flash Point: 266.3 °C; (19)Enthalpy of Vaporization: 78.9 kJ/mol; (20)Boiling Point: 516.8 °C at 760 mmHg; (21)Vapour Pressure: 8.71E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1)NCC(=O)OCc2c(cc(cc2C)C)C
(2) InChI: InChI=1/C19H21NO3/c1-13-9-14(2)17(15(3)10-13)12-23-18(21)11-20-19(22)16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3,(H,20,22)
(3) InChIKey: SPQAOHSQRLRXPS-UHFFFAOYAW