3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-0.4487 -0.1465 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 0.5360 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7544 0.7645 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9974 -0.3663 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 0.0855 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 0.3354 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3401 0.9566 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 -0.5535 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 0.2621 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8308 0.1589 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9291 1.1151 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0359 -0.7176 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2766 0.4441 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3441 -0.0267 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4847 -0.8295 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7072 -2.0180 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 -1.0404 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 -0.4899 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8692 1.4401 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 0.8635 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 1.1036 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 1.6608 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 -1.2904 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -0.6511 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -0.2720 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -0.8062 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 0.6006 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 1.2711 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 1.8325 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 1.3398 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.4819 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -0.8329 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7164 -0.6357 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -0.0860 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8903 1.0977 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8533 0.4198 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8690 2.0336 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 1.4308 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9735 -1.6655 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0308 -0.9590 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3584 0.2619 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0821 1.1406 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4529 0.9114 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3949 0.1978 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1924 -0.6707 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -0.7685 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8558 -2.9020 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7436 -2.1313 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
hexadec-1-ene
4.2 InChI
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
4.3 InChIKey
GQEZCXVZFLOKMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC=C
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)
