3-OCTANOL(20296-29-1) IR1
Product Name3-OCTANOL
CAS20296-29-1
Molecular FormulaC8H18O
Molecular Weight130.23
InChIInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
InChIKey NMRPBPVERJPACX-UHFFFAOYSA-N
SmilesC(O)(CC)CCCCC
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MassMS-NW-2104 3-octanol C8H18O (Mass of molecular ion: 130)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 4.0 27.0 10.9 28.0 2.3 29.0 17.6 31.0 19.2 39.0 6.2 40.0 1.1 41.0 31.3 42.0 7.5 43.0 15.0 44.0 3.5 45.0 4.2 53.0 1.6 54.0 1.0 55.0 55.7 56.0 11.3 57.0 9.4 58.0 8.9 59.0 100.0 60.0 3.5 67.0 1.2 69.0 6.6 70.0 7.9 71.0 3.7 72.0 2.9 82.0 1.0 83.0 52.6 84.0 4.8 99.0 2.1 100.0 1.2 101.0 22.2 102.0 1.6 112.0 5.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H18 O 0.04 ml : 0.5 ml CDCl3 3-octanol 
Assign. Shift(ppm)
A 3.52 B 1.69 to 1.12 C 0.94 D 0.90
Hz ppm Int.320.50 3.579 50 320.06 3.574 48 319.69 3.570 47 319.38 3.567 47 318.75 3.560 49 317.75 3.548 50 315.88 3.528 64 315.56 3.524 66 314.56 3.513 62 313.94 3.506 62 312.88 3.494 51 312.44 3.489 51 311.88 3.483 48 310.88 3.472 48 309.75 3.459 46 309.44 3.456 45 309.13 3.452 44 148.06 1.654 65 146.94 1.641 37 145.06 1.620 73 142.75 1.594 95 141.38 1.579 120 139.63 1.560 249 137.69 1.538 290 136.63 1.526 180 134.38 1.501 234 131.69 1.471 365 130.88 1.462 421 128.94 1.440 266 126.44 1.412 453 124.50 1.391 576 124.06 1.386 571 122.69 1.370 516 122.38 1.367 517 120.44 1.345 456 119.56 1.335 478 117.94 1.317 461 117.06 1.308 422 116.13 1.297 433 110.69 1.236 151 109.06 1.218 115 108.00 1.206 91 105.38 1.177 50 104.69 1.169 54 103.94 1.161 42 103.44 1.155 43 102.94 1.150 46 102.19 1.142 37 101.25 1.131 44 94.06 1.051 75 93.63 1.046 59 91.75 1.025 283 90.94 1.016 479 90.13 1.007 346 84.06 0.939 1000 83.44 0.932 590 80.13 0.895 598 77.38 0.865 237 76.31 0.853 315 74.88 0.837 224
in CDCl3
CCl4 solution
liquid film
