CAS No.41484-35-9,3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	41484-35-9
Name:	3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester
Article Data:	8

Formula:	C₃₈H₅₈O₆S
Molecular Weight:	642.941
Synonyms:	Benzenepropanoicacid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl ester (9CI);2,2'-Thiodiethylene bis[3-(3,5-di-tert-butyl-4-hydroxyhydrocinnamate];2,2'-Thiodiethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate];Bis[(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl-2-oxyethyl] sulfide;Bis[2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyloxy]ethyl] sulfide;Fenozan 30;IR 1035;Irganox 1035;Irganox L 1035;Naugard EL 50;Thiodi(2,1-ethanediyl)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate];Thiodiethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate);Thiodiethylene glycol bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate];
EINECS:	255-392-8
Density:	1.072 g/cm³
Melting Point:	78 °C
Boiling Point:	659.4 °C at 760 mmHg
Flash Point:	352.6 °C
Appearance:	White to off-white crystalline powder
PSA:	118.36000
LogP:	8.67280

Synthetic route

: 111-48-8
2,2'-thiobis-ethanol

: 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

: 41484-35-9
2-[2-[3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoyloxy]ethylsulfanyl]ethyl 3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoate

Conditions

Conditions	Yield
With alumina-supported potassium hydroxide at 120 - 160℃; for 0.5h; Catalytic behavior; Temperature; Inert atmosphere;	99.3%

: 24424-99-5
di-tert-butyl dicarbonate

: 41484-35-9
2-[2-[3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoyloxy]ethylsulfanyl]ethyl 3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoate

: C48H74O10S

Conditions

Conditions	Yield
With dmap In acetonitrile at 55℃; for 2h;	94%

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Specification

The 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester, with the CAS registry number 41484-35-9, has the systematic name sulfanediyldiethane-2,1-diyl bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]. Its molecular formula is C₃₈H₅₈O₆S and its product category is Organics. Moreover, its EINECS is 255-392-8. It belongs to the classification code Drug / Therapeutic Agent.

Other characteristics of the 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester can be summarised as followings: (1)ACD/LogP: 10.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.64; (4)ACD/LogD (pH 7.4): 10.64; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 96.36 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 186.21 cm³; (15)Molar Volume: 599.5 cm³; (16)Polarizability: 73.81×10^-24cm³; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.072 g/cm³; (19)Flash Point: 352.6 °C; (20)Enthalpy of Vaporization: 100.57 kJ/mol; (21)Boiling Point: 659.4 °C at 760 mmHg; (22)Vapour Pressure: 5.38E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCSCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C
2.InChI: InChI=1/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
3.InChIKey: VFBJXXJYHWLXRM-UHFFFAOYAY