Cresol Red(1733-12-6) 13C NMR
Product NameCresol Red
CAS1733-12-6
Molecular FormulaC21H18O5S
Molecular Weight382.43
InChIInChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
InChIKey OBRMNDMBJQTZHV-UHFFFAOYSA-N
SmilesS1(=O)(=O)C2=CC=CC=C2C(C2=CC=C(O)C(C)=C2)(C2=CC=C(O)C(C)=C2)O1
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MassMS-NW-0385 cresol red C21H18O5S (Mass of molecular ion: 382)
Source Temperature: 180 °C Sample Temperature: 280 °C Direct, 75 eV
18.0 2.9 27.0 1.1 28.0 1.6 39.0 2.6 41.0 1.1 43.0 1.0 48.0 1.5 50.0 1.1 51.0 2.5 52.0 1.3 53.0 1.6 55.0 1.6 63.0 1.7 64.0 4.0 75.0 1.0 76.0 1.9 77.0 7.6 78.0 1.9 79.0 3.0 88.0 1.1 89.0 1.4 90.0 1.2 91.0 1.1 94.5 1.3 100.0 1.2 101.0 2.7 104.0 1.0 106.5 1.6 107.0 6.5 107.5 1.1 108.0 5.4 109.0 1.0 113.0 4.0 113.5 1.0 114.0 1.3 115.0 2.3 118.5 1.0 119.0 1.8 119.5 3.7 120.0 1.9 121.0 1.4 123.0 1.3 125.0 1.2 126.0 2.2 127.0 1.4 127.5 1.2 128.0 2.2 129.0 1.2 133.0 2.3 134.0 2.6 134.5 1.3 135.0 8.0 136.0 1.8 139.0 1.8 141.0 1.1 142.0 1.5 142.5 1.2 143.0 2.6 143.5 3.0 144.0 1.2 150.0 3.5 150.5 1.2 151.0 3.2 152.0 4.1 153.0 2.0 163.0 1.2 164.0 1.0 165.0 7.8 166.0 2.4 168.0 2.0 169.0 1.0 176.0 1.1 178.0 1.3 181.0 3.7 182.0 1.6 189.0 2.4 191.0 1.1 194.0 2.9 195.0 11.7 196.0 2.6 197.0 1.3 200.0 1.2 201.0 1.0 202.0 3.8 203.0 1.5 210.0 2.4 211.0 3.6 212.0 1.0 213.0 3.7 214.0 2.0 215.0 3.7 216.0 1.2 226.0 3.8 227.0 2.8 228.0 2.2 229.0 1.9 231.0 1.7 239.0 4.1 240.0 1.9 241.0 1.9 242.0 1.9 243.0 1.4 244.0 2.1 245.0 1.5 252.0 1.1 255.0 3.9 256.0 2.1 257.0 4.0 258.0 3.9 259.0 2.1 268.0 1.1 269.0 2.1 270.0 1.0 271.0 4.7 272.0 4.7 273.0 2.6 274.0 1.1 275.0 8.3 276.0 2.3 284.0 1.3 285.0 15.6 286.0 5.4 287.0 100.0 288.0 22.8 289.0 3.2 299.0 1.4 300.0 10.8 301.0 28.4 302.0 50.6 303.0 20.4 304.0 3.7 316.0 1.1 317.0 5.5 318.0 2.8 382.0 37.8 383.0 9.3 384.0 3.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C21 H18 O5 S 0.025 g : 0.5 ml DMSO-d6 cresol red 
Assign. Shift(ppm)
A 8.89 B 8.031 C *1 7.748 D *1 7.690 E 7.481 F 6.988 G 6.928 J 6.765 K 2.059
Hz ppm Int.3214.84 8.045 76 3207.52 8.026 84 3207.15 8.025 83 3206.54 8.024 83 3104.13 7.768 30 3097.90 7.752 74 3096.80 7.749 74 3090.33 7.733 60 3089.23 7.730 57 3080.20 7.708 56 3079.10 7.705 64 3072.63 7.689 75 3071.53 7.686 82 3065.06 7.670 34 3064.09 7.667 32 2993.04 7.490 85 2985.60 7.471 77 2794.07 6.992 175 2792.24 6.987 207 2774.66 6.943 111 2772.22 6.937 90 2766.24 6.922 137 2763.67 6.916 122 2707.40 6.775 254 2698.85 6.754 205 823.12 2.060 1000
in DMSO-d6
KBr disc
nujol mull
