Guaiazulene(489-84-9) IR1
Product NameGuaiazulene
CAS489-84-9
Molecular FormulaC15H18
Molecular Weight198.3
InChIInChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
InChIKey FWKQNCXZGNBPFD-UHFFFAOYSA-N
SmilesC1(C)=C2C(=C(C)C=CC(C(C)C)=C2)C=C1
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MassMS-NW-7968 7-isopropyl-1,4-dimethylazulene C15H18 (Mass of molecular ion: 198)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.6 27.0 1.2 39.0 2.8 41.0 2.6 51.0 3.0 63.0 2.8 64.0 1.8 65.0 1.0 75.0 1.3 76.0 4.9 76.5 1.5 77.0 3.1 77.5 1.1 82.0 3.0 82.5 2.8 83.0 4.8 83.5 1.3 84.0 2.2 85.0 1.9 88.0 1.0 89.0 3.8 89.5 1.0 91.0 1.9 91.5 3.6 99.0 3.0 115.0 5.6 116.0 1.0 126.0 1.0 127.0 3.2 128.0 7.6 129.0 3.7 139.0 2.9 141.0 6.7 142.0 4.8 143.0 3.6 151.0 2.2 152.0 10.2 153.0 15.6 154.0 3.6 155.0 12.0 156.0 2.8 157.0 1.2 165.0 11.2 166.0 4.7 167.0 12.4 168.0 16.5 169.0 3.1 178.0 1.6 179.0 1.4 181.0 3.5 182.0 3.6 183.0 100.0 184.0 16.4 185.0 2.6 197.0 6.4 198.0 84.9 199.0 14.3 200.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C15 H18 0.031 g : 0.5 ml CDCl3 7-isopropyl-1,4-dimethylazulene 
Assign. Shift(ppm)
A 8.196 B 7.616 C 7.402 D 7.216 E 7.001 F 3.077 G 2.820 J 2.662 K 1.357
Hz ppm Int.3276.49 8.199 111 3274.66 8.194 105 3045.78 7.622 80 3041.99 7.612 79 2965.09 7.420 61 2963.13 7.415 57 2954.47 7.393 68 2952.51 7.388 64 2885.62 7.221 113 2881.84 7.211 98 2802.86 7.014 95 2792.24 6.987 84 1236.57 3.095 55 1229.74 3.078 73 1222.78 3.060 60 1215.94 3.043 33 1126.95 2.820 688 1063.96 2.663 603 546.02 1.367 999 539.06 1.349 1000
in CDCl3
KBr disc
nujol mull
