3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-2.2464 1.3680 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 2.3383 -1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 1.4326 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 1.6166 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 0.1591 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 2.9249 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6565 -1.1540 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 3.1326 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -1.3712 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 2.1157 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -2.7279 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 2.3817 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5059 -2.9168 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 -3.2128 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -3.1264 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 -1.9088 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -2.0772 2.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -0.7807 3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3620 1.4676 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 0.3388 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 2.2942 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 1.4209 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 0.7798 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 1.6001 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 0.2287 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 0.1226 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 2.9749 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 3.7648 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 -1.9810 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -1.1973 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 4.1294 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 3.1666 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -1.2899 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 -0.5811 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 2.0964 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 1.1059 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 -3.5289 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 -2.8199 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 3.3621 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 2.3642 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 -2.8796 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -3.9421 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -3.6573 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 -3.2328 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7498 -1.1623 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 -1.5127 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 -2.8078 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 -2.4882 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -0.0386 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 -0.9591 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -0.3581 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2781 0.5546 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 0.2386 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9120 -0.5876 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 4 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 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(Z)-hexadec-11-enyl] acetate
4.2 InChI
InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6-
4.3 InChIKey
BTKXLQSCEOHKTF-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCCCOC(=O)C
4.5 Isomeric SMILES
CCCC/C=C\CCCCCCCCCCOC(=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)
