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2123-88-8

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Basic Information
CAS No.: 2123-88-8
Name: t-Butyl peroxylaurate
Article Data: 4
Molecular Structure:
Molecular Structure of 2123-88-8 (t-Butyl peroxylaurate)
Formula: C16H32O3
Molecular Weight: 272.428
Synonyms: Peroxylauricacid, tert-butyl ester (6CI,7CI,8CI);NSC 612831;Perbutyl L;tert-Butylperlaurate;tert-Butyl peroxylaurate;
Density: 0.9 g/cm3
Boiling Point: 324.1 °C at 760 mmHg
Flash Point: 88.8 °C
PSA: 35.53000
LogP: 5.18060
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Specification

The CAS registry number of Dodecaneperoxoic acid,1,1-dimethylethyl ester is 2123-88-8. This chemical is also named as t-Butyl peroxylaurate. In addition, its molecular formula is C16H32O3 and molecular weight is 272.42348. Its systematic name and IUPAC name are the same which is called tert-butyl dodecaneperoxoate.

Physical properties about Dodecaneperoxoic acid,1,1-dimethylethyl ester are: (1)ACD/LogP: 6.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.89; (4)ACD/LogD (pH 7.4): 6.89; (5)ACD/BCF (pH 5.5): 102305.09; (6)ACD/BCF (pH 7.4): 102305.09; (7)ACD/KOC (pH 5.5): 134172.39; (8)ACD/KOC (pH 7.4): 134172.39; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.439; (13)Molar Refractivity: 79.66 cm3; (14)Molar Volume: 302.5 cm3; (15)Surface Tension: 30 dyne/cm; (16)Density: 0.9 g/cm3; (17)Flash Point: 88.8 °C; (18)Enthalpy of Vaporization: 56.61 kJ/mol; (19)Boiling Point: 324.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00025 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OOC(C)(C)C)CCCCCCCCCCC
(2)InChI: InChI=1/C16H32O3/c1-5-6-7-8-9-10-11-12-13-14-15(17)18-19-16(2,3)4/h5-14H2,1-4H3
(3)InChIKey: JZFHXRUVMKEOFG-UHFFFAOYAV