3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-0.0060 -0.5112 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 -0.5333 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 2.5795 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 2.0759 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -0.2804 -0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7573 -0.3332 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2175 0.9190 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9441 -0.4173 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 -0.3520 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -0.4520 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 2.2900 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 -0.5094 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -0.5885 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3253 -0.7517 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 0.3564 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -2.0381 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 0.1716 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 -2.2227 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 -1.1179 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 1.7156 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 -1.1806 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 -1.2133 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8762 0.5391 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 0.8602 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 0.8420 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8398 -1.3108 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 0.4478 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 0.5457 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 -1.2195 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3993 0.4372 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3368 -1.3227 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 2.4489 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 3.0710 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5318 2.4309 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4220 -0.5344 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4992 0.3675 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4350 -1.4055 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 -2.9030 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7927 1.0111 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -3.2267 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -1.2622 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 3.4919 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 42 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(2-ethylhexoxycarbonyl)benzoic acid
4.2 InChI
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
4.3 InChIKey
DJDSLBVSSOQSLW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
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)
