3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-7.5890 1.1216 -1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -0.8970 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 -0.6869 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 -1.9386 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7412 0.3373 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 -2.1241 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 0.7452 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.6850 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 0.5278 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 1.3465 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 -1.3444 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6452 -3.1087 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8539 2.7729 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -2.7593 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9369 1.5706 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9943 3.3676 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2462 1.7547 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.0589 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 -1.2075 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 -0.3481 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -1.6429 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 -1.6528 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -2.9040 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 1.2971 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.0069 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2225 -1.1520 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5404 -2.4885 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 0.7449 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 1.3808 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.6752 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -1.3078 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5722 -0.4293 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 0.8356 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3732 0.7073 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 1.3448 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9689 -0.7249 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -1.3598 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -4.1605 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 2.7801 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 3.4186 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 -3.5373 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 2.5435 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1728 1.2792 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9039 2.7684 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7361 3.4108 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2131 4.3847 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9139 2.5205 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 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 9 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-hexadec-9-enal
4.2 InChI
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-
4.3 InChIKey
QFPVVMKZTVQDTL-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC=O
4.5 Isomeric SMILES
CCCCCC/C=C\CCCCCCCC=O
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)
