3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
7.1750 -1.4127 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7560 0.4884 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -0.3068 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0022 -0.3984 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 0.5788 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 0.3960 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 -0.2645 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 -0.4926 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3285 0.6176 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8686 0.3007 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.2293 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1174 -0.5814 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8695 0.6246 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3869 0.2565 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1555 -0.1845 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4345 0.6077 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 1.1054 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 1.1776 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.9575 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 -0.9640 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9402 -1.0398 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0168 -1.0644 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 1.2361 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 1.2227 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3036 1.0488 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 1.0505 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -0.8921 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -0.9386 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 -1.1498 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 -1.1428 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 1.2790 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 1.2575 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8816 0.9191 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8958 0.9902 0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 -0.8637 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -0.9078 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0949 -1.2266 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1302 -1.2359 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9169 1.2863 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8423 1.2452 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2682 -0.3922 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4535 0.8953 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4171 0.8959 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2882 -0.0739 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5344 1.2350 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4247 1.2271 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pentadecan-2-one
4.2 InChI
InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
4.3 InChIKey
CJPNOLIZCWDHJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)C
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)
