Product Name

  • Name

    3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester

  • EINECS 255-392-8
  • CAS No. 41484-35-9
  • Article Data8
  • CAS DataBase
  • Density 1.072 g/cm3
  • Solubility
  • Melting Point 78 °C
  • Formula C38H58O6S
  • Boiling Point 659.4 °C at 760 mmHg
  • Molecular Weight 642.941
  • Flash Point 352.6 °C
  • Transport Information
  • Appearance White to off-white crystalline powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 41484-35-9 (3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester)
  • Hazard Symbols
  • 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];
  • PSA 118.36000
  • LogP 8.67280

Synthetic route

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

2,2'-thiobis-ethanol

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

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

2-[2-[3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoyloxy]ethylsulfanyl]ethyl 3-(4-hydroxy-3,5-di-tert-butyl-phenyl)propanoate
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
ConditionsYield
With alumina-supported potassium hydroxide at 120 - 160℃; for 0.5h; Catalytic behavior; Temperature; Inert atmosphere;99.3%
di-tert-butyl dicarbonate
24424-99-5

di-tert-butyl dicarbonate

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

C48H74O10S

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

3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester 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

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