3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-8.9465 0.6575 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8874 -1.3837 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3388 -0.4352 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0941 0.4521 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6185 0.4035 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -0.3326 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -0.4842 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 0.5087 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 0.3525 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 -0.3244 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4205 -0.4886 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 0.5727 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6975 0.3529 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 -0.2012 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9739 -0.4898 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5993 0.6632 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2460 0.3374 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8635 -0.1617 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2167 0.0011 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3547 -1.1132 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -1.0582 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 1.0641 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 1.1474 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 1.0969 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.0102 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -1.0212 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 -0.9591 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 -1.0782 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 -1.1893 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 1.1084 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 1.2156 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1723 0.9671 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1201 1.0456 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8392 -0.9946 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -0.9547 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 -1.1399 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 -1.1459 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 1.2035 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 1.2497 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7477 1.0092 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6484 1.0049 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 -0.8720 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 -0.8516 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0368 -1.1270 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9185 -1.1596 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 1.3332 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 1.2651 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2353 0.9585 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3552 0.9943 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1225 -0.3164 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9908 0.7662 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2613 -0.6632 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3956 -0.5574 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl hexadecanoate
4.2 InChI
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
4.3 InChIKey
FLIACVVOZYBSBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC
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)
