DIENESTROL(84-17-3) MS
Product NameDIENESTROL
CAS84-17-3
Molecular FormulaC18H18O2
Molecular Weight266.33
InChIInChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3
InChIKey NFDFQCUYFHCNBW-UHFFFAOYSA-N
SmilesC(C1=CC=C(O)C=C1)(=CC)C(C1=CC=C(O)C=C1)=CC
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MassMS2004-02324WA 4,4'-(diethylideneethylene)diphenol C18H18O2 (Mass of molecular ion: 266)
Source Temperature: 250 °C Sample Temperature: 20 °C Direct, 70 eV
18.0 1.8 39.0 2.0 43.0 1.0 51.0 1.7 55.0 2.7 63.0 1.6 65.0 2.7 76.0 1.3 77.0 8.3 78.0 1.5 79.0 2.7 88.0 1.0 89.0 2.9 91.0 4.5 94.0 1.8 94.5 1.3 95.0 1.0 97.0 1.2 101.0 2.5 102.0 1.4 103.0 5.2 104.0 1.3 105.0 4.5 107.0 16.0 108.0 1.5 109.0 1.9 115.0 8.4 116.0 2.9 117.0 1.6 118.0 4.0 119.0 2.6 121.0 24.9 122.0 2.3 125.0 1.5 125.5 1.0 127.0 4.9 128.0 4.6 129.0 2.6 131.0 6.4 132.0 2.1 133.0 7.9 134.0 1.2 139.0 1.5 141.0 1.6 143.0 1.4 144.0 4.3 145.0 22.1 146.0 2.9 151.0 1.4 152.0 4.5 153.0 2.2 155.0 1.4 157.0 9.0 158.0 6.7 159.0 4.7 160.0 1.1 165.0 4.5 166.0 1.2 171.0 2.9 172.0 6.5 173.0 8.0 174.0 1.1 176.0 1.3 177.0 1.2 178.0 2.6 179.0 1.5 181.0 4.8 182.0 1.2 189.0 3.2 190.0 1.9 191.0 2.6 194.0 2.7 195.0 2.5 201.0 2.0 202.0 2.8 203.0 1.9 205.0 2.4 206.0 1.1 207.0 4.5 208.0 3.4 209.0 4.1 210.0 14.4 211.0 2.9 215.0 2.7 218.0 5.1 219.0 5.4 220.0 1.9 221.0 2.3 222.0 1.9 223.0 5.4 224.0 1.5 231.0 2.2 232.0 1.6 233.0 4.8 234.0 4.2 235.0 4.1 236.0 13.3 237.0 35.3 238.0 7.6 239.0 3.6 247.0 1.4 248.0 1.0 249.0 7.4 250.0 6.8 251.0 50.4 252.0 9.6 253.0 1.4 264.0 2.5 265.0 7.5 266.0 100.0 267.0 19.6 268.0 2.3 282.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C18 H18 O2 0.037 g : 0.5 ml DMSO-d6 4,4'-(diethylideneethylene)diphenol 
Assign. Shift(ppm)
A 7.458 B 7.305 C 5.779 D 1.974
Hz ppm Int.2985.60 7.471 592 2981.08 7.460 94 2977.17 7.450 783 2923.34 7.315 776 2914.79 7.294 630 2319.82 5.805 70 2316.89 5.798 38 2313.11 5.788 251 2309.57 5.779 47 2306.40 5.772 246 2302.49 5.762 36 2301.51 5.759 36 2299.56 5.754 68 2299.32 5.754 68 800.42 2.003 34 799.93 2.002 37 792.36 1.983 1000 785.77 1.967 946
in CDCl3
in DMSO-d6
KBr disc
nujol mull
