3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
2.4278 0.2420 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 0.0340 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 3.2058 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 2.8537 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 2.0293 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 2.3211 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 0.8424 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 2.0186 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 -0.3248 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 1.4564 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -0.9692 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -2.0416 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -2.7259 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 -0.3701 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 -2.6967 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -1.6318 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -2.1374 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -2.1058 -2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 3.5663 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 4.0339 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 3.7597 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 2.1279 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 2.3872 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 1.7132 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 3.0539 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 1.4002 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 1.2020 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 0.4572 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.2885 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 2.9296 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -1.0378 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 0.0545 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 1.2655 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 2.1813 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 -0.5302 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -2.4445 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -2.3325 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 -3.7754 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -3.1986 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 -2.3385 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -1.4051 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6746 -2.0840 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -1.6395 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 -2.6029 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -1.0703 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 -2.6083 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(9Z,12E)-tetradeca-9,12-dienyl] acetate
4.2 InChI
InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6-
4.3 InChIKey
ZZGJZGSVLNSDPG-FDTUMDBZSA-N
4.4 Canonical SMILES
CC=CCC=CCCCCCCCCOC(=O)C
4.5 Isomeric SMILES
C/C=C/C/C=C\CCCCCCCCOC(=O)C
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)
