4-methylpentan-2-yl butanoate(5332-88-7) IR1
Product Name4-methylpentan-2-yl butanoate
CAS5332-88-7
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-5-6-10(11)12-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey YKIZNXWSYATKON-UHFFFAOYSA-N
SmilesC(OC(C)CC(C)C)(=O)CCC
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MassMS-IW-3505 1,3-dimethylbutyl butyrate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 8.7 28.0 1.1 29.0 4.2 39.0 5.3 40.0 1.1 41.0 20.1 42.0 6.4 43.0 69.7 44.0 2.6 45.0 3.5 55.0 4.4 56.0 4.8 57.0 7.4 59.0 1.0 60.0 1.9 69.0 36.5 70.0 2.6 71.0 100.0 72.0 5.9 73.0 1.3 83.0 1.7 84.0 36.2 85.0 25.7 86.0 2.6 88.0 2.9 89.0 10.1 101.0 2.2 115.0 17.3 116.0 1.2 128.0 2.3 157.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O2 0.05 ml : 0.5 ml CDCl3 1,3-dimethylbutyl butyrate 
Assign. Shift(ppm)
A 5.005 B 2.248 C 1.647 D 1.63 E *1 1.559 F *1 1.265 G 1.197 J 0.946 K *2 0.906 L *2 0.896
Hz ppm Int.2010.74 5.032 73 2008.42 5.026 31 2005.74 5.019 83 2004.64 5.016 90 2002.32 5.011 82 1999.51 5.004 84 1998.41 5.001 56 1997.31 4.998 83 1996.09 4.995 87 1993.29 4.988 35 1991.09 4.983 72 1989.99 4.980 39 906.01 2.268 349 898.80 2.249 604 891.24 2.231 406 677.86 1.697 54 670.41 1.678 226 667.24 1.670 60 662.96 1.659 395 661.25 1.655 114 659.42 1.650 82 655.52 1.641 399 653.20 1.635 124 648.07 1.622 270 646.73 1.619 125 640.75 1.604 101 636.47 1.593 96 635.01 1.589 57 630.62 1.578 53 628.05 1.572 102 622.80 1.559 131 616.94 1.544 91 614.38 1.538 118 608.40 1.523 89 518.07 1.297 102 513.18 1.285 124 510.13 1.277 110 505.13 1.264 129 504.52 1.263 137 499.51 1.250 100 496.46 1.243 75 491.46 1.230 86 481.45 1.205 988 475.22 1.190 965 385.50 0.965 582 382.57 0.958 53 378.17 0.947 1000 370.73 0.928 548 365.72 0.916 867 361.57 0.905 851 359.13 0.899 881 354.98 0.889 791
in CDCl3
liquid film
