3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-3.8428 0.1677 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 1.3696 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 0.8673 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 -0.5433 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4630 -0.6662 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 -1.0117 -0.2469 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2886 -0.8906 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0941 1.3452 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 1.8571 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -0.4180 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -1.0243 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 -0.5310 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5326 -1.1372 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -2.0957 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 0.3194 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 1.3548 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0638 1.0369 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 0.8305 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 -0.8489 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 -1.2664 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -1.2917 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 1.5446 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 0.6130 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6112 2.2817 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5052 2.8191 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 2.0559 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2000 1.4997 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -0.1442 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 -1.2247 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.3362 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.4196 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4299 -2.2699 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -3.0473 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 -1.8077 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 1.7448 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 2.1085 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6898 1.9264 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2169 0.6306 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4123 0.2724 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 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 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 12 2 0 0 0 0
7 13 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 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 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
ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
4.2 InChI
InChI=1S/C15H22O2/c1-5-17-15(16)12(4)14-8-6-13(7-9-14)10-11(2)3/h6-9,11-12H,5,10H2,1-4H3
4.3 InChIKey
HXTFUVWJFLDLJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)C1=CC=C(C=C1)CC(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)
