3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
9.7041 -1.3336 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -0.2882 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 0.5295 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 0.5997 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -0.3630 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 -0.2258 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 0.4580 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 0.6137 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 -0.4309 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 -0.2226 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9223 0.3937 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7697 0.6168 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1627 -0.4991 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0873 -0.1684 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4456 0.3212 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3458 0.6817 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6798 -0.5660 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6251 -0.1166 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -0.8015 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 -1.0624 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.0594 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 1.2903 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 1.3622 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 1.1270 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 -1.1108 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 -0.9086 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 -0.7493 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -0.9978 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 0.9895 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4288 1.2177 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1912 1.1730 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 1.3555 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -0.9780 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 -1.1776 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 -0.7943 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.9536 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9540 1.1264 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9237 0.9570 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8024 1.3134 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 1.2347 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1731 -1.0493 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 -1.2435 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 -0.7682 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0414 -0.8876 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5067 1.0508 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4319 0.8856 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4429 1.3687 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 1.2824 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6652 -1.2852 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7409 -1.1229 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5854 0.0412 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5342 0.4846 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 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 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
heptadecanal
4.2 InChI
InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3
4.3 InChIKey
PIYDVAYKYBWPPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC=O
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)
