3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
0.4324 -2.4188 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -0.8994 0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0890 0.2643 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 1.5397 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9769 2.2402 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0605 3.4618 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 3.2034 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -1.4754 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 2.1774 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 1.9877 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 1.0703 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 -0.3391 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -1.1267 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -2.6004 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 -2.8324 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2466 -2.2517 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -2.0008 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -0.5377 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 -0.0812 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 0.5316 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 1.3253 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 2.2361 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 2.5759 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 1.5499 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 3.8625 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 4.2530 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 4.1567 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4214 2.8774 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -2.1374 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 -0.6727 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 1.2179 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 2.5029 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 2.9643 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.5999 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.5526 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 0.9879 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -0.2688 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5157 -0.8850 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 -1.0924 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -0.6527 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -3.0944 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -3.0890 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -2.4116 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7950 -3.9072 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0405 -2.8372 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8559 -2.3932 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 -1.6126 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 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 16 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methylcyclopentadecan-1-one
4.2 InChI
InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3
4.3 InChIKey
ALHUZKCOMYUFRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCCCCCCCCCCC(=O)C1
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)
