3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-5.8873 -0.5033 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 1.5608 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 0.4224 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -0.4583 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -0.3742 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 0.3868 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 0.4499 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 -0.4894 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 -0.4071 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 0.3611 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9312 0.4184 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5442 -0.4851 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -0.4256 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 0.3389 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1672 0.1333 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2460 -0.9286 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7641 1.0843 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 1.0693 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -1.1548 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 -1.0618 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 -1.0745 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -0.9892 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 0.9729 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 1.0995 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 1.0886 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 1.1193 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.1893 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0016 -1.0890 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 -1.0350 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6569 -1.0872 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2710 1.0772 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2772 0.9557 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9562 1.0556 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 1.0881 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5603 -1.1785 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 -1.0647 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2246 -1.0505 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2503 -1.0801 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0821 0.2165 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2253 0.7332 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3011 0.7844 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 -1.5988 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1892 -1.5487 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2398 -0.4758 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 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 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl dodecanoate
4.2 InChI
InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
4.3 InChIKey
MMXKVMNBHPAILY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)OCC
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)
