3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-4.2165 0.0657 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 1.0423 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -2.7564 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -2.2729 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 -1.8047 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -3.2000 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -2.2622 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 -2.7626 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 2.0729 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 2.1243 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 3.2076 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 0.9625 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8058 -1.3950 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -1.3458 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 -0.3709 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 3.1007 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 4.1815 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 0.0621 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 1.3511 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -3.7625 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 -2.8276 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 -2.2228 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -1.2570 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4640 -1.7518 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -0.7960 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7947 -3.2325 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -4.2215 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 -2.3163 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -3.2767 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0524 -3.4926 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5251 -2.8448 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 2.0984 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8454 1.1195 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 2.1749 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 3.0606 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 3.2023 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 4.1702 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 0.9570 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6674 1.1395 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -1.2539 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -1.7347 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 -1.3042 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1970 -0.5021 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 2.1204 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1234 3.1555 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 4.1281 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 4.0586 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 5.1773 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3605 1.2146 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 2.0021 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1815 1.7998 1.5830 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 14 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 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 16 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 40 1 0 0 0 0
14 18 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
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (E)-hexadec-9-enoate
4.2 InChI
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8+
4.3 InChIKey
IZFGRAGOVZCUFB-CMDGGOBGSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC(=O)OC
4.5 Isomeric SMILES
CCCCCC/C=C/CCCCCCCC(=O)OC
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)
