CAS No.13122-18-4,tert-Butyl peroxy-3,5,5-trimethylhexanoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13122-18-4
Name:	tert-Butyl peroxy-3,5,5-trimethylhexanoate
Article Data:	2

Formula:	C₁₃H₂₆O₃
Molecular Weight:	230.348
Synonyms:	Peroxyhexanoicacid, 3,5,5-trimethyl-, tert-butyl ester (7CI,8CI);Luperox 270;Perbutyl 355;Trigonox 42;Trigonox 42-40B;Trigonox 42-50PS;Trigonox 42PR;Trigonox 42S;tert-Butyl 3,5,5-trimethylhexaneperoxoate;tert-Butyl3,5,5-trimethylperoxyhexanoate;tert-Butyl peroxy-3,5,5-trimethylhexanoate;
EINECS:	236-050-7
Density:	0.897g/cm³
Melting Point:	-30 °C
Boiling Point:	258.6 °C at 760 mmHg
Flash Point:	70.8 °C
Solubility:	partly miscible
Appearance:	Clear liquid
Hazard Symbols:	OXi
Risk Codes:	7-38
Safety:	36/37/39-3/7-26-14A
Transport Information:	UN 2104
PSA:	35.53000
LogP:	3.72210

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Specification

The tert-Butyl peroxy-3,5,5-trimethylhexanoate, with cas registry number 13122-18-4, has the systematic name of tert-butyl 3,5,5-tris(methylperoxy)hexanoate. And its IUPAC name is the same one. What's more, its other registry number is 153302-08-0. This chemical should store in the refrigerator.

Physical properties about this chemical are: (1)ACD/LogP: 5.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 5.06; (5)ACD/BCF (pH 5.5): 4115.29; (6)ACD/BCF (pH 7.4): 4115.29; (7)ACD/KOC (pH 5.5): 13451.84; (8)ACD/KOC (pH 7.4): 13451.84; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 81.68 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 74.41 cm³; (15)Molar Volume: 285.2 cm³; (16)Polarizability: 29.49×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Enthalpy of Vaporization: 56.3 kJ/mol; (19)Vapour Pressure: 0.000301 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The tert-Butyl peroxy-3,5,5-trimethylhexanoate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides this, this chemical may cause fire, So keep container tightly closed in a cool place.

You can still convert the following datas into molecular structure:
(1)SMILES: COOC(C)(CC(CC(=O)OC(C)(C)C)OOC)OOC
(2)InChI: InChI=1/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3
(3)InChIKey: LJUOLPRHZQMEIB-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3
(5)Std. InChIKey: LJUOLPRHZQMEIB-UHFFFAOYSA-N