2-methylpentyl isobutyrate(84254-82-0) 13C NMR
Product Name2-methylpentyl isobutyrate
CAS84254-82-0
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-5-6-9(4)7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3
InChIKey VXQWSPZASJTSMH-UHFFFAOYSA-N
SmilesC(OCC(C)CCC)(=O)C(C)C
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MassMS-IW-3571 2-methylpentyl isobutyrate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 11.6 28.0 2.5 29.0 7.3 31.0 1.3 39.0 7.1 40.0 1.5 41.0 24.9 42.0 11.4 43.0 88.3 44.0 4.7 45.0 1.4 53.0 1.0 55.0 11.7 56.0 61.6 57.0 10.6 59.0 2.0 69.0 18.4 70.0 4.1 71.0 100.0 72.0 6.1 73.0 2.1 83.0 2.7 84.0 59.2 85.0 14.0 87.0 1.9 88.0 2.2 89.0 17.0 99.0 4.5 100.0 4.4 101.0 8.8 102.0 1.6 129.0 2.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O2 0.05 ml : 0.5 ml CDCl3 2-methylpentyl isobutyrate 
Assign. Shift(ppm)
A *1 3.953 B *1 3.858 C 2.553 D 1.800 E 1.37 F *2 1.31 G 1.174 J *2 1.15 K 0.925 L 0.905 NCLI P378 J(A,B)=-10.8HZ J(A,D)=5.9HZ J(B,D)=6.8HZ
Hz ppm Int.1589.48 3.978 90 1583.62 3.963 91 1578.74 3.951 145 1573.00 3.936 146 1549.44 3.877 146 1542.60 3.860 147 1538.70 3.851 91 1531.86 3.834 90 1034.55 2.589 41 1027.59 2.572 101 1020.63 2.554 133 1013.55 2.537 105 1006.59 2.519 45 722.41 1.808 31 716.92 1.794 33 716.06 1.792 33 556.88 1.394 35 552.25 1.382 68 551.15 1.380 52 549.19 1.375 69 547.49 1.370 57 544.68 1.363 60 543.33 1.360 52 541.63 1.356 41 540.41 1.353 76 538.33 1.348 48 536.99 1.344 45 535.89 1.341 54 534.91 1.339 66 533.57 1.336 44 531.62 1.331 30 530.52 1.328 36 528.69 1.323 32 526.61 1.318 53 523.68 1.311 32 516.72 1.293 50 509.77 1.276 33 483.03 1.209 30 477.54 1.195 34 475.95 1.191 64 472.90 1.184 1000 470.09 1.177 78 468.02 1.172 70 465.82 1.166 963 463.26 1.160 112 461.18 1.154 68 458.25 1.147 43 455.44 1.140 39 453.49 1.135 60 373.05 0.934 600 370.24 0.927 51 368.04 0.921 234 366.33 0.917 579 363.65 0.910 90 360.84 0.903 384 357.18 0.894 63 353.64 0.885 150
in CDCl3
liquid film
