3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
8.9284 1.3367 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1654 0.3501 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0734 -0.5481 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -0.4330 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3893 0.2353 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 0.4649 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -0.6584 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 -0.3210 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 0.1735 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2792 0.5718 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -0.7189 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5581 -0.2668 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4389 0.1174 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8286 0.5758 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7013 -0.7362 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0994 -0.2538 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9475 0.1108 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 0.9702 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 1.0360 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -1.2075 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -1.1956 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -1.0855 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 -1.0875 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 0.9082 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 0.8703 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 1.1271 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 1.1093 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -1.2557 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 -1.3600 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0984 -0.9323 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -1.0160 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 0.7883 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 0.8597 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3224 1.2367 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2066 1.2075 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 -1.3899 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -1.3488 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6337 -0.8936 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4935 -0.9483 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4172 0.8066 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 0.7414 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9100 1.2460 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7519 1.2124 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7090 -1.3363 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7545 -1.4150 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0694 -0.9085 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2294 -0.8773 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9735 0.3983 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9004 -0.4429 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
hexadecanal
4.2 InChI
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
4.3 InChIKey
NIOYUNMRJMEDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC=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)
