3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-5.4728 1.0132 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 0.1257 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -0.0658 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -0.0007 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 0.0268 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.1541 -1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -0.1982 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 0.1080 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9150 -0.0741 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5393 -1.1112 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5104 1.2852 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 -1.1540 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 1.2422 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 0.0225 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 -0.0220 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 -1.3517 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 1.1115 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 -0.6242 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 0.6948 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -1.0441 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 -0.9757 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 0.7580 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 -0.7193 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6385 1.0129 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -0.6287 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 1.1018 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3418 -1.1935 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3222 0.5335 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 0.9228 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1217 -0.8130 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6210 -0.2396 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 -2.0329 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 2.2394 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3413 -2.1238 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 2.1722 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 -2.0238 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7000 -1.8011 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6241 -1.1738 1.0665 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 2 0 0 0 0
8 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(4-heptylphenyl)ethanone
4.2 InChI
InChI=1S/C15H22O/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)13(2)16/h9-12H,3-8H2,1-2H3
4.3 InChIKey
UQBRZOXCKKBKDU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC=C(C=C1)C(=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)
