3,5-Di-tert-butylphenol(1138-52-9) MS
Product Name3,5-Di-tert-butylphenol
CAS1138-52-9
Molecular FormulaC14H22O
Molecular Weight206.32
InChIInChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
InChIKey ZDWSNKPLZUXBPE-UHFFFAOYSA-N
SmilesC1(O)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
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MassMS-NW-6253 3,5-di-tert-butylphenol C14H22O (Mass of molecular ion: 206)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.7 29.0 7.3 39.0 3.6 41.0 13.3 51.0 1.7 53.0 1.3 55.0 2.8 57.0 67.5 58.0 3.1 64.0 1.0 65.0 1.8 66.0 1.6 73.0 3.9 74.0 4.9 77.0 3.0 79.0 1.7 87.5 1.2 88.0 3.5 91.0 3.6 95.0 1.2 105.0 1.7 107.0 3.9 115.0 1.8 117.0 1.1 119.0 1.1 121.0 1.6 133.0 1.5 135.0 4.5 147.0 2.3 149.0 1.0 163.0 3.8 175.0 1.2 191.0 100.0 192.0 14.6 193.0 1.2 206.0 30.5 207.0 5.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C14 H22 O 0.041 g : 0.5 ml CDCl3 3,5-di-tert-butylphenol 
Assign. Shift(ppm)
A 6.991 B 6.682 C 4.8 D 1.285
Hz ppm Int.626.25 6.993 29 599.31 6.692 83 597.63 6.673 74 115.13 1.286 1000 113.25 1.265 54
in CDCl3
KBr disc
nujol mull
