Product Name

  • Name

    4,4'-Thiobis(6-tert-butyl-m-cresol)

  • EINECS 202-525-2
  • CAS No. 96-69-5
  • Density 1.11 g/cm3
  • Solubility <0.01 g/100 mL at 18 °C in water
  • Melting Point 160-165 °C
  • Formula C22H30O2S
  • Boiling Point 475.6 °C at 760 mmHg
  • Molecular Weight 358.545
  • Flash Point 230.7 °C
  • Transport Information
  • Appearance White or light gray to tan powder
  • Safety 37/39-26
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 96-69-5 (4,4'-Thiobis(6-tert-butyl-m-cresol))
  • Hazard Symbols IrritantXi
  • Synonyms m-Cresol,4,4'-thiobis[6-tert-butyl- (8CI);1,1'-Thiobis(2-methyl-4-hydroxy-5-tert-butyl)benzene;2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-thiodiphenol;4,4'-Thiobis(6-t-butyl-m-cresol);4,4'-Thiobis[2-tert-butyl-5-methylphenol];4,4'-Thiobis[6-tert-butyl-3-methylphenol];4,4'-Thiobis[6-tert-butyl-m-cresol];Antage Crystal;Antigene WX-R;Antioxidant AO;Antioxidant TMB 6;Bis(2-methyl-4-hydroxy-5-tert-butylphenyl) sulfide;Bis(3-tert-butyl-4-hydroxy-6-methylphenyl)sulfide;Bis(5-tert-butyl-4-hydroxy-2-methylphenyl) sulfide;Disperse MB 61;Durad AX16;Irganox 415;Keminox 236T;Lowinox 44S36;Lowinox TBM 6;Lowinox TBM 6P;N300;Nocrac 300;Nonflex BPS;Nonflex BPS-R;Santonox;Santonox BM;Santonox TBMC;Sumilizer WX;Sumilizer WX-R;Thioalkofen BM;Thioalkofen BM 4;Thioalkofen MBCh;Ultranox 236;Yoshinox SR;ZBX 1R;
  • PSA 65.76000
  • LogP 6.46080

Synthetic route

2-tert-Butyl-5-methylphenol
88-60-8

2-tert-Butyl-5-methylphenol

Santonox R
96-69-5

Santonox R

Conditions
ConditionsYield
With hexane; sulfur dichloride
Santonox R
96-69-5

Santonox R

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol
31710-39-1

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol

Conditions
ConditionsYield
With C28H12Br4N12OV(4+)*4CBr3(1-); dihydrogen peroxide In water; acetonitrile at 20℃; for 3h; chemoselective reaction;63%
Santonox R
96-69-5

Santonox R

1-Bromopentane
110-53-2

1-Bromopentane

bis(5-(tert-butyl)-2-methyl-4-(pentyloxy)phenyl)sulfane

bis(5-(tert-butyl)-2-methyl-4-(pentyloxy)phenyl)sulfane

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 90℃;60.5%
Santonox R
96-69-5

Santonox R

bis-allylnickel chloride

bis-allylnickel chloride

sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate
79060-88-1

sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate

[Ni(4,4'-thio-bis(6-tert-butyl-m-cresol))2(η3-allyl)](B(3,5-(CF3)2C6H3)4)
1220750-96-8

[Ni(4,4'-thio-bis(6-tert-butyl-m-cresol))2(η3-allyl)](B(3,5-(CF3)2C6H3)4)

Conditions
ConditionsYield
In diethyl ether under inert atm.; using Schlenk technique; Et2O soln. of 4,4'-thio-bis(6-tert-butyl)-m-cresol and NaB((CF3)2C6H3)4 added to stirred soln. of Ni complex in Et2O at -60°C; after 2 h cooling bath removed, stirredat room temp. overnight; solvent evapd. under vac., residue extd. with CH2Cl2; soln. filtered, concd.; crystd. twice from CH2Cl2-hexane; elem. anal.;60%
...Expand
Santonox R
96-69-5

Santonox R

<(2)H11>Pentyl bromide
126840-21-9

<(2)H11>Pentyl bromide

bis(5-(tert-butyl)-2-methyl-4-(pentyl-d22-oxy)phenyl)sulfane

bis(5-(tert-butyl)-2-methyl-4-(pentyl-d22-oxy)phenyl)sulfane

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 85℃;59.1%
Santonox R
96-69-5

Santonox R

sodium thiomethoxide (NaSMe)

sodium thiomethoxide (NaSMe)

3-chloro-4-fluoronitrobenzene
350-30-1

3-chloro-4-fluoronitrobenzene

2-chloro-1-(methylsulfanyl)-4-nitrobenzene
77146-55-5

2-chloro-1-(methylsulfanyl)-4-nitrobenzene

Conditions
ConditionsYield
In N,N-dimethyl-formamide; pentane49%
In N,N-dimethyl-formamide; pentane49%
...Expand
Santonox R
96-69-5

Santonox R

2-Fluoro-5-nitrobenzotrifluoride
400-74-8

2-Fluoro-5-nitrobenzotrifluoride

sodium thiomethoxide
5188-07-8

sodium thiomethoxide

1-(methylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene
60789-49-3

1-(methylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
In N,N-dimethyl-formamide15%
In N,N-dimethyl-formamide15%
...Expand
pyrrolidine
123-75-1

pyrrolidine

Santonox R
96-69-5

Santonox R

formaldehyd
50-00-0

formaldehyd

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-pyrrolidinomethyl-phenyl)-sulfide
124514-35-8

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-pyrrolidinomethyl-phenyl)-sulfide

Conditions
ConditionsYield
With ethanol
...Expand
piperidine
110-89-4

piperidine

Santonox R
96-69-5

Santonox R

formaldehyd
50-00-0

formaldehyd

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-piperidinomethyl-phenyl)-sulfide
124120-10-1

bis-(5-tert-butyl-4-hydroxy-2-methyl-3-piperidinomethyl-phenyl)-sulfide

Conditions
ConditionsYield
With ethanol
...Expand
Santonox R
96-69-5

Santonox R

Cumene hydroperoxide
80-15-9

Cumene hydroperoxide

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol
31710-39-1

2,2'-Di-tert-butyl-5,5'-dimethyl-4,4'-sulfinyl-di-phenol

Conditions
ConditionsYield
With benzene
Santonox R
96-69-5

Santonox R

formaldehyd
50-00-0

formaldehyd

dimethyl amine
124-40-3

dimethyl amine

6,6'-di-tert-butyl-2,2'-bis-dimethylaminomethyl-3,3'-dimethyl-4,4'-sulfanediyl-di-phenol
117884-55-6

6,6'-di-tert-butyl-2,2'-bis-dimethylaminomethyl-3,3'-dimethyl-4,4'-sulfanediyl-di-phenol

...Expand
Santonox R
96-69-5

Santonox R

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

Formic acid 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methyl-phenylsulfanyl)-5-methyl-phenyl ester
64833-90-5

Formic acid 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methyl-phenylsulfanyl)-5-methyl-phenyl ester

Conditions
ConditionsYield
With trichlorophosphate
Santonox R
96-69-5

Santonox R

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

C24H30O4S
21982-25-2

C24H30O4S

Conditions
ConditionsYield
With trichlorophosphate
Santonox R
96-69-5

Santonox R

3-(4-methoxybenzyl)-10(9H)-oxo-3H-1,2,3-triazolo[5,4-b][1,5]benzo-thiazepine
170991-05-6

3-(4-methoxybenzyl)-10(9H)-oxo-3H-1,2,3-triazolo[5,4-b][1,5]benzo-thiazepine

3-(4-methoxybenzyl)-10(9H)-oxo-3H-1,2,3-triazolo[5,4-b][1,5]benzothiazepine 4,4-dioxide
170991-07-8

3-(4-methoxybenzyl)-10(9H)-oxo-3H-1,2,3-triazolo[5,4-b][1,5]benzothiazepine 4,4-dioxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In 1,2-dichloro-ethane
Santonox R
96-69-5

Santonox R

β-hydroxy-α-methylene-benzeneheptanoic acid methyl ester
119513-85-8

β-hydroxy-α-methylene-benzeneheptanoic acid methyl ester

2-[1-hydroxy-5-phenylpentyl]-2-oxiranecarboxylic acid methyl ester
119513-89-2

2-[1-hydroxy-5-phenylpentyl]-2-oxiranecarboxylic acid methyl ester

Conditions
ConditionsYield
With m-chloroperoxybenzoic acid In ethyl acetate; 1,2-dichloro-ethane
With m-chloroperoxybenzoic acid In ethyl acetate; 1,2-dichloro-ethane
With m-chloroperoxybenzoic acid In ethyl acetate; 1,2-dichloro-ethane
Santonox R
96-69-5

Santonox R

β-fluoro-α-methylbenzene-heptanoic acid methyl ester

β-fluoro-α-methylbenzene-heptanoic acid methyl ester

2-(1-Fluoro-5-phenylpentyl)-2-oxiranecarboxylic acid methyl ester

2-(1-Fluoro-5-phenylpentyl)-2-oxiranecarboxylic acid methyl ester

Conditions
ConditionsYield
With m-chloroperoxybenzoic acid In diethyl ether; hexane; 1,2-dichloro-ethane
Santonox R
96-69-5

Santonox R

β-hydroxy-α-methylene-8-(4-chlorophenoxy)octanoic acid methyl ester
129379-64-2

β-hydroxy-α-methylene-8-(4-chlorophenoxy)octanoic acid methyl ester

2-[6-(4-chlorophenoxy)-1-hydroxyhexyl]-2-oxiranecarboxylic acid methyl ester

2-[6-(4-chlorophenoxy)-1-hydroxyhexyl]-2-oxiranecarboxylic acid methyl ester

Conditions
ConditionsYield
With m-chloroperoxybenzoic acid In 1,2-dichloro-ethane
With m-chloroperoxybenzoic acid In 1,2-dichloro-ethane
With m-chloroperoxybenzoic acid In 1,2-dichloro-ethane
Santonox R
96-69-5

Santonox R

β-fluoro-α-methylenebenzeneheptanoic acid methyl ester

β-fluoro-α-methylenebenzeneheptanoic acid methyl ester

2-(1-Fluoro-5-phenylpentyl)-2-oxiranecarboxylic acid methyl ester

2-(1-Fluoro-5-phenylpentyl)-2-oxiranecarboxylic acid methyl ester

Conditions
ConditionsYield
With m-chloroperoxybenzoic acid In 1,2-dichloro-ethane
With m-chloroperoxybenzoic acid In 1,2-dichloro-ethane
Santonox R
96-69-5

Santonox R

4-allyl-6,7-dichloro-5-hydroxy-2-methyl-2-phenyl-1-indanone
61000-47-3

4-allyl-6,7-dichloro-5-hydroxy-2-methyl-2-phenyl-1-indanone

4,5-dichloro-2-(hydroxymethyl)-7-methyl-6-oxo-7-phenyl-1,2,7,8-tetrahydro-6H-indeno<5,4-b>furan
61024-51-9

4,5-dichloro-2-(hydroxymethyl)-7-methyl-6-oxo-7-phenyl-1,2,7,8-tetrahydro-6H-indeno<5,4-b>furan

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane
Santonox R
96-69-5

Santonox R

C22H28Cl4O2P2S

C22H28Cl4O2P2S

Conditions
ConditionsYield
With phosphorus trichloride In n-heptane; toluene at 35 - 95℃; for 1.75h;

4,4'-Thiobis(6-tert-butyl-m-cresol) Consensus Reports

Reported in EPA TSCA Inventory.

4,4'-Thiobis(6-tert-butyl-m-cresol) Standards and Recommendations

OSHA PEL: TWA Total Dust: 10 mg/m3; Respirable Fraction: 5 mg/m3
ACGIH TLV: TWA 10 mg/m3; Not Classifiable as a Human Carcinogen
NIOSH REL: (4,4′-Thiobis(6-t-butyl-m-cresol), Dust): TWA 10 mg/m3; air: TWA 5 mg/m3

4,4'-Thiobis(6-tert-butyl-m-cresol) Specification

The Santonox , with cas registry number of 96-69-5, has other registry numbers including (1) 126340-60-1 ; (2) 12671-70-4 ; (3) 188253-47-6 ; (4) 381726-02-9 ; (5) 52012-53-0 ; (6) 60318-32-3 ; (7) 76996-60-6. Its EINECS registry number is 202-525-2. This chemical is a kind of Industrial/Fine Chemicals; Organics. Its IUPAC name is called 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol . And its systematic name is called 4,4'-sulfanediylbis(2-tert-butyl-5-methylphenol) . Besides this, it has its own superlist names including 4,4'-Thiobis(6-tert-butyl-m-cresol) ; Phenol, 4,4'-thiobis(2-(1,1-dimethylethyl)-5-methyl- ; m-Cresol, 4,4'-thiobis(6-tert-butyl- .

Physical properties about this chemical are: (1) ACD/LogP: 7.63 ; (2) # of Rule of 5 Violations: 1 ; (3) ACD/LogD (pH 5.5): 7.63 ; (4) ACD/LogD (pH 7.4): 7.63 ; (5) ACD/BCF (pH 5.5): 373211.25 ; (6) ACD/BCF (pH 7.4): 373051.88 ; (7) ACD/KOC (pH 5.5): 338826.84 ; (8) ACD/KOC (pH 7.4): 338682.16 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 2 ; (11) #Freely Rotating Bonds: 6 ; (12) Index of Refraction: 1.594 ; (13) Molar Refractivity: 108.82 cm3 ; (14) Molar Volume: 320.3 cm3 ; (15) Surface Tension: 48.7 dyne/cm ; (16) Density: 1.11 g/cm3 ; (17) Flash Point: 230.7 °C ; (18) Enthalpy of Vaporization: 76.74 kJ/mol ; (19) Boiling Point: 475.6 °C at 760 mmHg ; (20) Vapour Pressure: 1.14E-09 mmHg at 25°C.

This chemical is used as non polluting antioxidants. It is mainly used for PE packaging film and white and light rubber latex products. It can also be used for latex products, ABS resin, etc.

When you are using this chemical, please be cautious about it as the following:
Poison by intraperitoneal route and probably by ingestion and inhalation. Mutation data reported. When heated to decomposition it emits highly toxic fumes of SOx. When you are using it, wear suitable gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES:S(c1c(cc(O)c(c1)C(C)(C)C)C)c2cc(c(O)cc2C)C(C)(C)C;
(2)InChI:InChI=1/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3;
(3)InChIKey:HXIQYSLFEXIOAV-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 50mg/kg (50mg/kg)   National Technical Information Service. Vol. AD277-689,
rabbit LD50 oral 3200mg/kg (3200mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.
rat LD50 oral 2345mg/kg (2345mg/kg)   International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.

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