Caffeic acid(331-39-5) MS
Product NameCaffeic acid
CAS331-39-5
Molecular FormulaC9H8O4
Molecular Weight180.16
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
InChIKey QAIPRVGONGVQAS-UHFFFAOYSA-N
SmilesC(O)(=O)C=CC1=CC=C(O)C(O)=C1
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MassMS-NW-0350 3,4-dihydroxycinnamic acid C9H8O4 (Mass of molecular ion: 180)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 3.3 26.0 1.4 27.0 5.5 28.0 3.6 29.0 2.3 37.0 1.4 38.0 3.2 39.0 9.9 40.0 1.3 41.0 1.6 43.0 2.0 44.0 22.1 44.5 1.8 45.0 1.9 49.0 1.1 50.0 6.1 51.0 12.5 52.0 5.4 53.0 5.3 53.5 1.5 54.0 1.3 55.0 5.8 61.0 1.5 62.0 6.6 63.0 11.7 64.0 3.4 65.0 2.4 66.0 1.2 67.0 4.5 67.5 2.2 68.0 2.5 69.0 2.4 74.0 1.7 75.0 1.3 76.0 1.7 77.0 12.2 78.0 7.4 79.0 6.8 80.0 1.5 81.0 2.4 81.5 1.9 82.0 1.1 87.0 1.4 88.0 4.0 89.0 26.5 90.0 9.2 91.0 1.7 92.0 1.2 93.0 1.3 95.0 1.3 105.0 3.5 106.0 5.2 107.0 8.0 108.0 1.5 110.0 5.6 117.0 9.5 118.0 2.5 119.0 1.8 120.0 1.0 123.0 6.0 126.0 1.3 133.0 3.1 134.0 33.9 135.0 21.0 136.0 63.1 137.0 5.9 138.0 1.7 139.0 1.0 144.0 1.0 145.0 5.6 151.0 1.2 152.0 2.1 161.5 1.1 162.0 4.1 162.5 5.8 163.0 24.0 164.0 2.9 170.0 1.5 179.0 14.6 180.0 100.0 181.0 10.1 182.0 1.4
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C9 H8 O4 0.038 g : 0.5 ml DMSO-d6 3,4-dihydroxycinnamic acid 
Assign. Shift(ppm)
A 7.417 B 7.03 C 7.00 D 6.781 E 6.195 F 6.2 J(A,E)=15.9HZ.
Hz ppm Int.673.34 7.519 491 657.42 7.341 660 629.69 7.031 1000 621.48 6.940 474 619.73 6.920 384 609.96 6.811 758 602.05 6.723 365 561.72 6.272 835 545.80 6.095 649
KBr disc
nujol mull
