Antioxidant 736

C22H30O2SCAS 96-66-2358.54 g/mol

Open in Covalent MOL file
SOHHO
PhenolSulfide

Properties

Molecular formula
C22H30O2S
Molar mass
358.54 g/mol
Exact mass
358.1967 Da
Melting point
123–124 °C
logP
6.46Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
96-66-2
SMILES
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIKey
YFHKLSPMRRWLKI-UHFFFAOYSA-N
InChI
InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.11 (d, J = 1.6 Hz, 2H), 6.91 (d, J = 1.6 Hz, 2H), 5.30 (br s, 2H), 2.35 (s, 6H), 1.21 (s, 18H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 151.1, 138.3, 129.9, 127.8, 126.0, 125.2, 42.6, 31.5, 19.8.
[M + H]+
[M + H]+ Calcd for C22H31O2S 359.2039
[M + Na]+
[M + Na]+ Calcd for C22H30NaO2S 381.1859
[M − H]−
[M − H]− Calcd for C22H29O2S 357.1894
Elemental analysis
Anal. Calcd for C22H30O2S: C, 73.70; H, 8.43; S, 8.94.

Weigh it out

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Names and synonyms

20 names · show all
  • Phenol, 4,4′-thiobis[2-(1,1-dimethylethyl)-6-methyl-
  • o-Cresol, 4,4′-thiobis[6-tert-butyl-
  • 4,4′-Thiobis[2-(1,1-dimethylethyl)-6-methylphenol]
  • 4,4′-Thiobis(6-tert-butyl-o-cresol)
  • 4,4′-Thiobis(2-methyl-6-tert-butylphenol)
  • 4,4′-Thiobis(6-tert-butyl-2-methylphenol)
  • Ethyl 736
  • 2,2′-Di-tert-Butyl-6,6′-dimethyl-4,4′-thiodiphenol
  • Antioxidant E 736
  • E 736
  • TB 2
  • Ethyl antioxidant 736
  • 4,4′-Thiobis(2-tert-butyl-6-methylphenol)
  • Ethyl AO 736
  • AO 736
  • TB 2 (antioxidant)
  • NSC 58409
  • KY 736
  • 2-tert-Butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
  • 4,4'-Thiobis(2-tert-butyl-6-methylphenol)

Work with Antioxidant 736

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dimethyl-6-tert-butylphenol1879-09-063 % similar Probucol23288-49-553 % similar Butylated hydroxytoluene128-37-050 % similar 2-tert-Butyl-6-methylphenol2219-82-150 % similar 2,4,6-Tri-tert-butylphenol732-26-347 % similar 4-Bromo-2,6-di-tert-butylphenol1139-52-244 % similar 4,4'-Methylenebis(2,6-di-tert-butylphenol)118-82-144 % similar 2,6-Bis(1,1-dimethylethyl)-4-mercaptophenol950-59-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Farnesylthiosalicylic acid162520-00-5 2,2'-Thiobis(4-methyl-6-tert-butylphenol)90-66-4 4,4′-Thiobis[3-methyl-6-tert-butylphenol]96-69-5

Elsewhere

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