3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
6.1826 0.2218 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4232 1.1459 1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -1.0241 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 -0.9338 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -1.4895 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 -0.3947 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 -1.5074 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8556 -0.3373 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -1.9898 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 0.2351 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -2.0298 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8683 -1.0299 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 0.7089 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6453 0.2833 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5310 1.2855 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4595 0.6326 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 2.6501 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6187 3.5732 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2373 -1.7101 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 -0.0387 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -1.9284 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -0.2852 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -2.4939 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -0.8277 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6957 -1.0161 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 0.6131 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -0.5003 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 -2.1640 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7155 0.2610 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -1.3436 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 -3.0096 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 -1.3945 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 1.2646 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1958 -0.3732 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2330 -2.9756 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7969 -1.2044 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 0.4725 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4639 1.1343 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 2.5812 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2797 3.0729 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2338 1.2380 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6361 -0.4083 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3661 1.0251 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2082 3.6857 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4858 4.5666 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 3.1915 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 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 14 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 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,11E)-tetradeca-9,11-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/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6-
4.3 InChIKey
RFEQLTBBKNKGGJ-DEQVHDEQSA-N
4.4 Canonical SMILES
CCC=CC=CCCCCCCCCOC(=O)C
4.5 Isomeric SMILES
CC/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)
