3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-6.4587 1.2395 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 0.2876 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -0.5893 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -0.4590 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 0.2117 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 0.4732 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -0.7136 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0345 -0.2739 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9349 0.0884 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 0.6552 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1752 -0.7998 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5495 -0.1326 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4440 0.0125 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 0.8944 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1052 0.9932 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -1.2678 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 -1.2184 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -1.0860 -0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -1.1365 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 0.8362 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 0.8871 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 1.1464 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6753 1.1044 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -1.3529 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -1.3742 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0617 -0.8943 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0951 -0.9586 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 0.7430 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9724 0.7473 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 1.2765 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 1.3318 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -1.4162 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 -1.4644 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6101 -0.7421 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6345 -0.7962 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 0.5492 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3811 -0.5683 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dodecanal
4.2 InChI
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
4.3 InChIKey
HFJRKMMYBMWEAD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=O
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)
