2-METHYLHEXADECANOIC ACID(27147-71-3) MS
Product Name2-METHYLHEXADECANOIC ACID
CAS27147-71-3
Molecular FormulaC17H34O2
Molecular Weight270.45
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKey AXPAUZGVNGEWJD-UHFFFAOYSA-N
SmilesC(O)(=O)C(C)CCCCCCCCCCCCCC
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MassMS-IW-3626 2-methylhexadecanoic acid C17H34O2 (Mass of molecular ion: 270)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 2.0 27.0 2.6 28.0 1.1 29.0 8.1 39.0 2.0 41.0 18.9 42.0 4.2 43.0 25.4 45.0 3.0 53.0 1.1 54.0 1.2 55.0 19.7 56.0 5.4 57.0 17.8 59.0 1.6 67.0 1.8 68.0 1.0 69.0 12.8 70.0 2.7 71.0 7.5 73.0 4.2 74.0 100.0 75.0 4.9 81.0 1.4 83.0 7.2 84.0 1.5 85.0 3.9 87.0 53.4 88.0 3.9 95.0 1.0 97.0 4.9 98.0 2.6 99.0 1.1 101.0 4.4 102.0 8.7 111.0 2.2 112.0 1.3 115.0 4.8 116.0 1.7 129.0 11.3 130.0 2.3 143.0 12.5 144.0 1.7 157.0 5.3 171.0 4.9 185.0 4.3 196.0 1.7 199.0 4.3 213.0 8.7 214.0 1.3 227.0 4.8 241.0 1.1 270.0 44.7 271.0 8.7 298.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C17 H34 O2 0.039 g : 0.5 ml CDCl3 2-methylhexadecanoic acid 
Assign. Shift(ppm)
A 12. B 2.450 C 1.673 D 1.42 E 1.3 F 1.26 G 1.174 J 0.878
Hz ppm Int.983.40 2.461 32 976.32 2.443 33 669.43 1.676 21 533.94 1.337 29 501.71 1.256 1000 472.90 1.184 213 466.06 1.167 215 358.15 0.897 67 351.56 0.880 181 344.73 0.863 78
in CDCl3
KBr disc
nujol mull
