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Neodecaneperoxoic acid,1-methyl-1-phenylethyl ester (26748-47-0)

Identification
Name:Neodecaneperoxoic acid,1-methyl-1-phenylethyl ester
Synonyms:Peroxyneodecanoicacid, a,a-dimethylbenzyl ester (8CI);Benzyl alcohol, a,a-dimethyl-, peroxyneodecanoate (8CI);Cumylperneodecanoate;Cumyl peroxyneodecanoate;Esperox 939M;Kayaester CND;Lup188;Luperox 188;Luperox 188M70;Lupersol 188;Lupersol 188M75;Percumyl ND;Trigonox 99;Trigonox 99W40;a-Cumyl peroxyneodecanoate;
CAS:26748-47-0
EINECS: 247-956-7
Molecular Formula: C19H30O3
Molecular Weight: 306.44
InChI: InChI=1/C19H30O3/c1-18(2,3)15-11-7-10-14-17(20)21-22-19(4,5)16-12-8-6-9-13-16/h6,8-9,12-13H,7,10-11,14-15H2,1-5H3
Molecular Structure: (C19H30O3) Peroxyneodecanoicacid, a,a-dimethylbenzyl ester (8CI);Benzyl alcohol, a,a-dimethyl-, peroxyneodecano...
Properties
Transport:UN 2963
Density:0.974 g/cm3
Stability:As a peroxy compound, this material may be explosive if heated. May be shock sensitive.
Refractive index:1.481
Specification:

The CAS register number of Cumyl peroxyneodecanoate is 26748-47-0. It also can be called as Neodecaneperoxoic acid 1-methyl-1-phenylethyl ester and the IUPAC name about this chemical is 2-phenylpropan-2-yl 2-ethyl-2,5-dimethylhexaneperoxoate.

Physical properties about Cumyl peroxyneodecanoate are: (1)ACD/LogP: 6.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.53; (4)ACD/LogD (pH 7.4): 6.53; (5)ACD/BCF (pH 5.5): 53798.26; (6)ACD/BCF (pH 7.4): 53798.26; (7)ACD/KOC (pH 5.5): 84696.51; (8)ACD/KOC (pH 7.4): 84696.51; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 35.53Å2; (12)Index of Refraction: 1.481; (13)Molar Refractivity: 89.78 cm3; (14)Molar Volume: 314.9 cm3; (15)Polarizability: 35.59x10-24cm3; (16)Surface Tension: 32.1 dyne/cm; (17)Enthalpy of Vaporization: 61.77 kJ/mol; (18)Boiling Point: 370.7 °C at 760 mmHg; (19)Vapour Pressure: 1.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CCC(C)(CC)C(=O)OOC(C)(C)c1ccccc1
(2)InChI: InChI=1/C19H30O3/c1-7-19(6,14-13-15(2)3)17(20)21-22-18(4,5)16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
(3)InChIKey: UTFZIZRBHWOWMD-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C19H30O3/c1-7-19(6,14-13-15(2)3)17(20)21-22-18(4,5)16-11-9-8-10-12-16/h8-12,15H,7,13-14H2,1-6H3
(5)Std. InChIKey: UTFZIZRBHWOWMD-UHFFFAOYSA-N

Packinggroup: II
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