5-Methyl-3-heptanol(18720-65-5) MS
Product Name5-Methyl-3-heptanol
CAS18720-65-5
Molecular FormulaC8H18O
Molecular Weight130.23
InChIInChI=1S/C8H18O/c1-4-7(3)6-8(9)5-2/h7-9H,4-6H2,1-3H3
InChIKey SECKOSOTZOBWEI-UHFFFAOYSA-N
SmilesCCC(O)CC(C)CC
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MassMS-IW-8659 5-methyl-3-heptanol C8H18O (Mass of molecular ion: 130)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.6 27.0 6.3 28.0 2.2 29.0 15.8 31.0 15.4 39.0 5.3 41.0 31.3 42.0 4.2 43.0 12.9 44.0 1.5 45.0 16.0 53.0 1.8 55.0 39.7 56.0 20.2 57.0 60.9 58.0 9.5 59.0 100.0 60.0 3.9 67.0 1.0 69.0 4.4 70.0 10.8 71.0 6.8 72.0 1.3 73.0 1.0 83.0 91.3 84.0 9.0 85.0 1.4 97.0 1.4 101.0 35.1 102.0 2.4 112.0 8.4 113.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H18 O 0.05 ml : 0.5 ml CDCl3 5-methyl-3-heptanol 
Assign. Shift(ppm)
A 3.603 B 2.03 C 1.56 D *1 1.43 E *1 1.30 F *1 1.17 G 0.940 J 0.89 K 0.88 ASSIGNED BY C-H COSY
Hz ppm Int.1447.14 3.622 71 1445.68 3.618 57 1442.14 3.609 118 1437.87 3.598 78 1434.57 3.590 88 813.35 2.036 407 627.93 1.572 49 620.73 1.554 65 617.55 1.546 60 613.28 1.535 75 609.99 1.527 73 609.25 1.525 68 606.81 1.519 75 605.71 1.516 61 603.76 1.511 78 602.54 1.508 68 601.56 1.506 69 600.46 1.503 67 599.24 1.500 85 596.19 1.492 89 595.21 1.490 85 592.77 1.484 111 591.80 1.481 89 587.65 1.471 181 585.33 1.465 147 580.20 1.452 234 577.64 1.446 114 572.75 1.434 229 570.56 1.428 149 567.99 1.422 88 566.65 1.418 102 565.55 1.416 116 563.11 1.410 188 558.47 1.398 117 556.76 1.394 154 551.76 1.381 116 549.44 1.375 120 544.43 1.363 102 541.87 1.356 49 538.70 1.348 52 531.13 1.329 82 526.12 1.317 107 523.56 1.311 73 519.53 1.300 86 518.19 1.297 125 511.72 1.281 82 497.92 1.246 54 490.48 1.228 65 483.15 1.209 98 477.78 1.196 110 475.71 1.191 102 474.61 1.188 89 469.60 1.176 87 468.26 1.172 92 464.11 1.162 128 460.69 1.153 66 455.93 1.141 83 454.35 1.137 68 450.81 1.129 75 448.85 1.124 57 448.49 1.123 57 442.50 1.108 60 383.30 0.960 597 375.85 0.941 1000 368.41 0.922 519 362.06 0.906 829 358.40 0.897 733 356.57 0.893 486 355.47 0.890 743 354.00 0.886 758 351.81 0.881 683 349.24 0.874 661 346.44 0.867 340 341.80 0.856 275
in CDCl3
liquid film
