2-PENTYL BUTYRATE(60415-61-4) IR1
Product Name2-PENTYL BUTYRATE
CAS60415-61-4
Molecular FormulaC9H18O2
Molecular Weight158.24
InChIInChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
InChIKey DJOCFLQKCMWABC-UHFFFAOYSA-N
SmilesC(OC(C)CCC)(=O)CCC
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MassMS-IW-3564 1-methylbutyl butyrate C9H18O2 (Mass of molecular ion: 158)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 7.2 28.0 1.0 29.0 4.7 39.0 4.0 41.0 10.9 42.0 8.5 43.0 53.0 44.0 2.0 45.0 4.2 55.0 12.7 60.0 4.9 69.0 1.7 70.0 25.8 71.0 100.0 72.0 5.3 73.0 2.9 87.0 4.0 88.0 8.7 89.0 16.0 114.0 2.0 115.0 12.6 143.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H18 O2 0.05 ml : 0.5 ml CDCl3 1-methylbutyl butyrate 
Assign. Shift(ppm)
A 4.928 B 2.252 C 1.651 D *1 1.576 E *1 1.45 F *2 1.36 G *2 1.32 J 1.200 K 0.948 L 0.913 ASSIGNED BY C-H AND H-H COSY.
Hz ppm Int.1979.00 4.952 68 1977.91 4.950 34 1973.75 4.939 72 1972.66 4.936 97 1971.56 4.934 84 1967.53 4.924 73 1966.31 4.921 99 1965.33 4.918 88 1961.18 4.908 31 1959.96 4.905 73 907.96 2.272 346 900.63 2.254 618 898.56 2.249 76 893.07 2.235 422 678.47 1.698 57 671.02 1.680 225 663.57 1.661 371 656.13 1.642 364 648.80 1.624 223 644.29 1.613 43 641.48 1.606 73 640.14 1.602 38 636.47 1.593 85 634.64 1.588 53 632.45 1.583 32 631.10 1.580 73 628.91 1.574 64 626.59 1.568 86 623.78 1.561 69 621.58 1.556 69 619.02 1.549 71 614.14 1.537 48 596.19 1.492 49 590.82 1.479 60 589.84 1.476 69 586.79 1.469 74 584.47 1.463 69 582.76 1.459 40 581.54 1.456 87 580.57 1.453 97 577.39 1.445 32 576.42 1.443 42 575.32 1.440 97 573.61 1.436 53 568.48 1.423 57 567.38 1.420 67 562.87 1.409 63 562.13 1.407 45 558.59 1.398 39 557.98 1.397 39 556.40 1.393 35 552.86 1.384 33 550.78 1.379 80 549.32 1.375 45 545.53 1.366 70 543.58 1.361 85 541.75 1.356 82 541.14 1.355 73 538.21 1.347 67 536.13 1.342 81 534.30 1.337 119 531.74 1.331 63 528.56 1.323 82 528.08 1.322 79 527.22 1.320 63 525.39 1.315 61 524.66 1.313 61 521.24 1.305 49 518.43 1.298 58 511.23 1.280 35 482.91 1.209 1000 476.68 1.193 961 386.35 0.967 578 378.91 0.949 962 372.07 0.931 590 371.46 0.930 624 364.87 0.913 846 362.18 0.907 85 357.67 0.895 367 355.22 0.889 58
in CDCl3
liquid film
