N-HEPTYL ISOCYANATE(4747-81-3) 1H NMR
Product NameN-HEPTYL ISOCYANATE
CAS4747-81-3
Molecular FormulaC8H15NO
Molecular Weight141.21
InChIInChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKey RFXBSYPBSRSQDU-UHFFFAOYSA-N
SmilesC(N=C=O)CCCCCC
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MassMS-IW-9098 heptyl isocyanate C8H15NO (Mass of molecular ion: 141)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.4 26.0 1.6 27.0 24.8 28.0 15.0 29.0 34.7 30.0 7.2 39.0 16.6 40.0 3.6 41.0 82.9 42.0 38.2 43.0 76.5 44.0 4.9 46.0 1.1 51.0 1.1 53.0 3.9 54.0 6.1 55.0 60.7 56.0 54.7 57.0 15.8 58.0 12.1 59.0 3.6 67.0 3.9 68.0 4.6 69.0 22.1 70.0 23.9 71.0 4.1 81.0 4.7 82.0 2.1 83.0 4.2 84.0 23.5 85.0 40.4 86.0 2.7 91.0 1.2 96.0 5.4 97.0 1.8 98.0 47.6 99.0 100.0 100.0 6.1 112.0 22.7 113.0 9.0 126.0 7.8 140.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H15 N O 0.05 ml : 0.5 ml CDCl3 heptyl isocyanate 
Assign. Shift(ppm)
A 3.283 B 1.612 C 1.37 D 1.30 E 0.893
Hz ppm Int.1318.97 3.301 546 1316.89 3.296 45 1316.41 3.294 45 1312.26 3.284 1000 1305.42 3.267 567 657.71 1.646 75 651.12 1.630 214 644.29 1.613 270 640.26 1.603 102 636.23 1.592 252 629.52 1.576 113 550.29 1.377 186 541.63 1.356 195 539.55 1.351 194 535.03 1.339 218 531.86 1.331 229 527.47 1.320 346 522.83 1.309 402 518.55 1.298 565 516.60 1.293 605 514.04 1.287 456 363.65 0.910 318 361.82 0.906 234 360.72 0.903 225 356.81 0.893 982 351.81 0.881 168 349.73 0.876 370
in CDCl3
liquid film
