3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
28 27 0 0 0 0 0 0 0999 V2000
-4.7017 -1.1277 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -0.2723 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 0.5023 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 0.6763 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 -0.4005 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.0999 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3628 0.3728 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 0.8208 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 -0.5622 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 0.0904 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 -0.8782 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 -0.9636 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 1.1854 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 1.1255 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 1.2964 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 1.3540 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 -1.0959 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 -1.0111 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 -0.7444 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 -0.7667 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 1.0959 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 0.9409 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 1.4609 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2334 1.4696 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 -1.1184 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 0.0095 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -1.2823 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 0.7433 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
nonanal
4.2 InChI
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
4.3 InChIKey
GYHFUZHODSMOHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC=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)