3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
6.3778 0.6722 -0.3573 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 0.0497 1.5170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -0.0078 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 -1.0187 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -0.5662 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 -0.4509 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 0.4177 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 -1.4742 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 -0.1657 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -0.9171 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3863 0.8327 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 -1.8786 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7639 0.2650 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 -1.3130 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8684 1.2667 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5374 -0.1315 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8751 1.8192 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7852 2.6007 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 0.2511 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 0.9169 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2873 -1.2929 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -1.9356 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -1.4834 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 -0.8505 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 0.4546 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -0.1576 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7342 1.3172 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 0.7359 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -2.3882 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -1.7517 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4245 -1.0854 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3233 -0.4387 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 -0.6519 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 0.0152 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2235 1.7611 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3471 1.0884 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 -2.1714 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -2.7947 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8026 -0.0071 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9423 -0.6503 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -2.0877 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 -1.0099 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7372 2.1810 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8777 1.5377 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8446 0.8396 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 1.4951 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0349 2.4495 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6210 1.9777 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2440 2.9163 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1840 3.4867 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl tetradecanoate
4.2 InChI
InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3
4.3 InChIKey
MMKRHZKQPFCLLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OCC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
