CAS No.28801-57-2,4',4''(5'')-Di-tert-butyldicyclohexano-18-crown-6 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	28801-57-2
Name:	4',4''(5'')-Di-tert-butyldicyclohexano-18-crown-6

Formula:	C₂₈H₅₂O₆
Molecular Weight:	484.71
Synonyms:	2,14-Di-tert-butylicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine;Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)eicosahydro-;
EINECS:	240-216-4
Density:	0.965 g/cm³
Boiling Point:	568.4 °C at 760 mmHg
Flash Point:	212.5 °C
Appearance:	Clear colorless viscous liquid
Hazard Symbols:	T
Risk Codes:	23/24/25-36/37/38
Safety:	26-36/37/39-45
Transport Information:	UN 2811 6.1/PG 3

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Specification

The 4',4''(5'')-Di-tert-butyldicyclohexano-18-crown-6, with the CAS registry number 28801-57-2, is also known as Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin, 2,13(or 2,14)-bis(1,1-dimethylethyl)eicosahydro-. It belongs to the product categories of Chelation/Complexation Compounds; Crown Ethers; Synthetic Reagents. Its EINECS number is 240-216-4. This chemical's molecular formula is C₂₈H₅₂O₆ and molecular weight is 484.71. What's more, its systematic name is 2,14-di-tert-butylicosahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Reproductive Effect. It should be sealed and stored in a cool and dry place.

Physical properties of 4',4''(5'')-Di-tert-butyldicyclohexano-18-crown-6 are: (1)ACD/LogP: 5.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.72; (4)ACD/LogD (pH 7.4): 5.72; (5)ACD/BCF (pH 5.5): 13124.19; (6)ACD/BCF (pH 7.4): 13124.19; (7)ACD/KOC (pH 5.5): 30853.51; (8)ACD/KOC (pH 7.4): 30853.51; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.38 Å²; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 134.36 cm³; (15)Molar Volume: 502 cm³; (16)Polarizability: 53.26×10^-24cm³; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.965 g/cm³; (19)Flash Point: 212.5 °C; (20)Enthalpy of Vaporization: 82.14 kJ/mol; (21)Boiling Point: 568.4 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O1C3C(OCCOCCOC2CCC(C(C)(C)C)CC2OCCOCC1)CCC(C(C)(C)C)C3
(2)Std. InChI: InChI=1S/C28H52O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h21-26H,7-20H2,1-6H3
(3)Std. InChIKey: SHJRQDXUSZYABF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	28mg/kg (28mg/kg)		Pharmaceutical Chemistry Journal Vol. 23, Pg. 402, 1989.