HEPTANALDIPROPYLACETAL(6290-36-4) MS
Product NameHEPTANALDIPROPYLACETAL
CAS6290-36-4
Molecular FormulaC13H28O2
Molecular Weight216.36
InChIInChI=1S/C13H28O2/c1-4-7-8-9-10-13(14-11-5-2)15-12-6-3/h13H,4-12H2,1-3H3
InChIKey NBPQSTOYCABCNH-UHFFFAOYSA-N
SmilesC(OCCC)(OCCC)CCCCCC
-
MassMS-IW-3526 heptanal dipropyl acetal C13H28O2 (Mass of molecular ion: 216)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 17.8 28.0 3.7 29.0 13.6 31.0 21.8 39.0 8.0 40.0 1.7 41.0 36.6 42.0 11.2 43.0 100.0 44.0 11.7 45.0 5.7 47.0 11.2 53.0 1.6 54.0 1.9 55.0 47.4 56.0 5.1 57.0 70.7 58.0 5.4 59.0 5.7 60.0 6.0 61.0 3.0 67.0 3.4 68.0 6.2 69.0 12.9 70.0 5.4 71.0 9.1 72.0 1.4 73.0 3.2 81.0 6.0 83.0 2.3 84.0 1.0 85.0 3.6 86.0 3.2 87.0 1.9 89.0 81.2 90.0 3.7 95.0 2.8 96.0 3.9 97.0 58.1 98.0 4.8 99.0 17.6 100.0 1.3 113.0 7.7 114.0 2.0 115.0 23.6 116.0 2.0 127.0 1.2 131.0 87.8 132.0 6.9 156.0 8.2 157.0 57.1 158.0 6.3
400 MHz in CDCl3
-
1H NMR 399.65 MHz C13 H28 O2 0.05 ml : 0.5 ml CDCl3 heptanal dipropyl acetal 
Assign. Shift(ppm)
A 4.474 B *1 3.539 C *1 3.379 D 1.60 E 1.59 F 1.37 to 1.26 G 0.936 J 0.88 J(B,C)=-9.3HZ
Hz ppm Int.1794.19 4.490 87 1788.33 4.475 182 1782.59 4.461 92 1426.39 3.570 97 1419.68 3.553 198 1417.11 3.546 133 1412.96 3.536 109 1410.40 3.530 250 1403.81 3.513 125 1361.45 3.407 117 1354.74 3.390 239 1352.17 3.384 105 1348.02 3.374 131 1345.46 3.367 190 1338.75 3.350 97 654.17 1.637 95 646.61 1.618 239 644.29 1.613 99 639.89 1.602 427 632.45 1.583 366 625.73 1.566 204 618.53 1.548 63 547.97 1.372 46 546.26 1.367 50 540.28 1.352 78 536.25 1.342 99 530.64 1.328 134 523.80 1.311 190 521.61 1.306 173 519.04 1.299 215 515.26 1.290 253 513.31 1.285 260 384.03 0.961 67 381.47 0.955 600 378.42 0.947 67 376.71 0.943 121 374.15 0.937 1000 369.26 0.924 79 366.58 0.918 549 359.74 0.901 151 357.79 0.896 129 356.45 0.892 134 352.91 0.884 429 345.95 0.866 162
in CDCl3
liquid film
