3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.5824 0.4979 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 0.7215 -1.3045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 -2.1268 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 -0.8986 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 0.8103 0.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7256 0.3575 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 0.2880 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 -3.0935 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 -2.8691 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 -1.0209 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 0.6678 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 1.4983 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1203 2.2813 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 1.3759 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 0.1162 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8275 -1.1974 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 2.5915 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -1.8617 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9290 0.2158 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9654 0.8453 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 0.4530 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -3.5029 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -3.9365 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1230 -2.5858 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2923 -2.1995 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -3.7070 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -3.2731 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -1.9910 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 2.9058 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 2.6485 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 2.4276 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0706 2.4738 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 0.0081 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 -1.4113 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -1.5405 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 -1.7866 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 2.4589 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 3.4656 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 2.8010 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 15 2 0 0 0 0
10 28 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5-methyl-2-propan-2-ylphenyl) 2-methylbutanoate
4.2 InChI
InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3
4.3 InChIKey
NBUBCJBQVQEAAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1=C(C=CC(=C1)C)C(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)
