3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
7.1409 1.2539 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 0.2492 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8612 -0.5188 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -0.6052 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 0.3896 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 0.2188 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -0.4289 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 -0.6789 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6167 0.4757 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 0.1458 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9087 -0.3396 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -0.7496 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1351 0.5534 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0656 0.0346 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5354 0.8579 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4986 0.9544 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -1.1539 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9268 -1.1909 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7224 -1.2882 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 -1.2303 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 1.0643 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 1.0151 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0704 0.8007 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0111 0.9347 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 -1.1226 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -1.0351 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 -1.2758 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -1.3814 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5994 1.1853 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 1.0651 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.8375 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5962 0.7627 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9241 -1.0635 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9536 -0.9102 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -1.4462 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7604 -1.3352 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1669 1.2704 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1372 1.1128 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0474 -0.0500 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9815 -0.5756 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 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
14 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tridecanal
4.2 InChI
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
4.3 InChIKey
BGEHHAVMRVXCGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC=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)
