2,2'-Thiodi(4-tert-octylphenol)(3294-03-9) IR1
Product Name2,2'-Thiodi(4-tert-octylphenol)
CAS3294-03-9
Molecular FormulaC28H42O2S
Molecular Weight442.7
InChIInChI=1S/C28H42O2S/c1-25(2,3)17-27(7,8)19-11-13-21(29)23(15-19)31-24-16-20(12-14-22(24)30)28(9,10)18-26(4,5)6/h11-16,29-30H,17-18H2,1-10H3
InChIKey WQYFETFRIRDUPJ-UHFFFAOYSA-N
SmilesS(C1=CC(C(C)(C)CC(C)(C)C)=CC=C1O)C1=CC(C(C)(C)CC(C)(C)C)=CC=C1O
-
MassMS-IW-9464 2,2'-thiobis(4-(1,1,3,3-tetramethylbutyl)phenol) C28H42O2S (Mass of molecular ion: 442)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 3.2 27.0 1.8 28.0 1.2 29.0 9.9 39.0 2.2 41.0 16.7 43.0 12.9 45.0 1.7 53.0 1.4 55.0 5.6 56.0 1.4 57.0 64.7 58.0 2.8 59.0 1.9 65.0 1.4 69.0 1.5 71.0 3.1 77.0 3.0 78.0 1.0 79.0 2.7 91.0 4.4 93.0 2.2 94.0 1.5 95.0 2.2 97.0 2.7 103.0 2.3 104.0 1.4 105.0 4.5 106.0 1.0 107.0 7.2 113.0 1.3 115.0 1.2 117.0 1.0 119.0 4.0 120.0 1.0 121.0 2.5 122.0 6.3 123.0 1.4 125.0 3.1 128.0 1.2 131.0 1.2 132.0 1.3 133.0 8.3 134.0 13.2 135.0 24.7 136.0 9.4 136.5 1.2 137.0 6.4 138.0 3.3 139.0 2.4 146.0 1.0 147.0 2.9 148.0 3.0 149.0 2.9 149.5 3.5 150.0 29.9 150.5 5.0 151.0 5.3 152.0 1.0 165.0 14.5 166.0 18.8 167.0 12.0 168.0 2.2 179.0 2.9 180.0 2.1 181.0 3.6 231.0 1.3 237.0 1.1 259.0 53.6 260.0 9.2 261.0 3.4 273.0 1.2 299.0 4.9 300.0 1.2 313.0 1.0 371.0 100.0 372.0 26.4 373.0 8.1 374.0 1.5 442.0 7.8 443.0 2.5
400 MHz in CDCl3
-
1H NMR 399.65 MHz C28 H42 O2 S 0.039 g : 0.5 ml CDCl3 2,2'-thiobis(4-(1,1,3,3-tetramethylbutyl)phenol) 
Assign. Shift(ppm)
A 7.309 B 7.208 C 6.860 D 6.20 E 1.622 F 1.260 G 0.656
Hz ppm Int.2922.24 7.312 84 2919.92 7.307 93 2886.60 7.223 46 2884.16 7.217 40 2878.05 7.202 51 2875.61 7.196 46 2745.48 6.870 98 2736.94 6.849 88 2478.39 6.202 153 648.19 1.622 240 503.78 1.261 604 262.21 0.657 1000
in CDCl3
KBr disc
nujol mull
