3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 30 0 0 0 0 0 0 0999 V2000
5.3068 1.1170 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 -0.5016 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 0.2870 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 0.4349 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3350 -0.6507 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7374 -0.3036 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 0.0866 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 0.6316 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -0.8489 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2512 -0.1498 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1938 -0.1024 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 -1.1193 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -1.1822 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 0.9547 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 0.9179 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 1.0709 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 1.1041 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -1.2785 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2807 -1.3276 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7828 -0.9393 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 -0.9736 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 0.7529 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7506 0.7332 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 1.2697 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8920 1.2918 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -1.5131 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -1.4681 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1036 0.5367 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3502 -0.8012 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3043 -0.7709 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 -0.7425 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
decanal
4.2 InChI
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
4.3 InChIKey
KSMVZQYAVGTKIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC=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)