Product NameButyl hexanoate
CAS626-82-4
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
InChIKey RPRPDTXKGSIXMD-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CCCCC

Mass
MS-NW-0908 butyl hexanoate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 290 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.2
27.0 19.7
28.0 7.4
29.0 39.5
30.0 1.0
31.0 2.1
39.0 10.4
40.0 1.9
41.0 45.0
42.0 8.0
43.0 60.3
44.0 2.0
45.0 2.8
53.0 1.5
55.0 17.2
56.0 100.0
57.0 31.0
58.0 1.3
59.0 1.0
60.0 28.8
61.0 9.1
69.0 4.4
70.0 3.3
71.0 29.1
72.0 1.7
73.0 18.7
74.0 2.5
75.0 2.5
83.0 1.5
86.0 1.0
87.0 10.1
88.0 1.2
89.0 5.2
97.0 1.3
98.0 1.0
99.0 78.2
100.0 5.3
101.0 2.9
116.0 6.6
117.0 56.9
118.0 3.9
129.0 1.6
90 MHz in CDCl3

| 1H NMR | 89.56 MHz |
| C10 H20 O2 | 0.04 ml : 0.5 ml CDCl3 |
| butyl hexanoate | |
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Assign. Shift(ppm) |
Hz ppm Int.
371.06 4.144 272
364.63 4.072 737
358.13 3.999 376
213.13 2.380 147
212.00 2.368 155
205.44 2.294 415
198.38 2.216 308
197.75 2.209 339
153.50 1.714 163
153.00 1.709 157
151.63 1.694 193
149.25 1.667 156
148.63 1.660 130
146.94 1.641 178
145.00 1.620 314
142.75 1.594 224
138.75 1.550 326
137.06 1.531 293
133.38 1.490 287
132.00 1.474 248
129.19 1.443 187
128.63 1.437 176
127.44 1.423 243
125.69 1.404 252
122.75 1.371 469
120.06 1.341 374
119.63 1.336 370
118.94 1.329 424
117.13 1.308 321
115.75 1.293 427
112.56 1.257 323
111.44 1.245 225
109.81 1.227 130
108.81 1.215 164
106.00 1.184 96
91.25 1.019 241
90.19 1.008 412
89.50 1.000 398
87.88 0.982 219
86.75 0.969 272
85.81 0.959 313
83.75 0.936 1000
82.06 0.917 427
81.50 0.911 431
80.31 0.897 875
77.69 0.868 238
76.19 0.851 248
74.25 0.830 247
in CDCl3

CCl4 solution

liquid film

4880 A,200 M,liquid

Butyl hexanoate(626-82-4) 1H NMR Atlas of Related Products
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