3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.3148 -1.9405 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 1.1143 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7856 -0.3313 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6335 -1.3122 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 0.9223 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -0.3736 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 2.0655 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 1.6252 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 2.1032 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 -0.7035 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 -2.4382 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7876 -1.9346 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 -0.7638 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 1.6314 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 0.3359 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 -0.3754 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 2.4728 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8077 2.8720 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 1.7275 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 0.9622 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 2.6144 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 1.8288 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 2.1321 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 3.1215 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 -0.0006 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -1.7032 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -0.6993 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 -2.9808 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2815 -2.0467 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 -3.1720 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -2.5905 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 -2.5467 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 -1.1787 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2770 2.4261 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 1.4880 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9446 0.0127 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 0.4767 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
4.2 InChI
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
4.3 InChIKey
MIZGSAALSYARKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)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)
