Butyl levulinate(2052-15-5) MS
Product NameButyl levulinate
CAS2052-15-5
Molecular FormulaC9H16O3
Molecular Weight172.22
InChIInChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
InChIKey ISBWNEKJSSLXOD-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CCC(=O)C
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MassMS-NW-9445 butyl 4-oxovalerate C9H16O3 (Mass of molecular ion: 172)
Source Temperature: 240 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.1 27.0 8.0 28.0 7.2 29.0 17.8 30.0 1.1 31.0 1.1 39.0 3.5 41.0 19.1 42.0 3.4 43.0 80.8 44.0 2.3 45.0 1.0 55.0 7.9 56.0 24.3 57.0 21.7 58.0 2.6 61.0 2.0 71.0 12.7 72.0 3.2 73.0 7.6 74.0 44.7 75.0 13.3 81.0 1.4 98.0 7.1 99.0 100.0 100.0 6.5 101.0 23.2 102.0 1.1 116.0 1.0 117.0 12.6 130.0 8.9 157.0 4.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H16 O3 0.05 ml : 0.5 ml CDCl3 butyl 4-oxovalerate 
Assign. Shift(ppm)
A 4.072 B 2.756 C 2.568 D 2.192 E 1.607 F 1.383 G 0.934
Hz ppm Int.1634.16 4.089 210 1627.44 4.073 402 1620.85 4.056 218 1108.76 2.775 139 1102.29 2.759 266 1095.58 2.742 204 1032.23 2.583 228 1025.51 2.567 309 1019.17 2.551 156 876.10 2.193 1000 656.98 1.644 46 649.90 1.627 118 647.34 1.620 47 642.94 1.609 146 640.75 1.604 84 635.13 1.590 129 628.42 1.573 61 570.43 1.428 34 562.99 1.409 99 557.37 1.395 62 555.42 1.390 138 550.05 1.377 63 547.85 1.371 144 540.53 1.353 94 380.49 0.953 344 373.05 0.934 630 365.72 0.916 305
in CDCl3
liquid film
