3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
4.7414 -1.9750 -0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 -0.1757 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 0.6952 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 0.1843 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5755 1.1137 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1455 0.7414 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -1.1366 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 0.0527 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 0.9279 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -0.3176 -0.7070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5078 1.2849 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 -0.1466 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8136 0.9406 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -0.4909 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -1.8219 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8849 0.1236 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -0.0536 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 1.1416 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 2.1482 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 -1.6857 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -0.9512 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 0.3191 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 1.8526 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3467 1.1908 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 0.2253 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 1.9755 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 -0.5739 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 1.3724 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 -1.1845 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -2.4210 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 -2.1751 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 -2.0253 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8209 -2.7887 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7880 0.1175 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 33 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 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 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
4.2 InChI
InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
4.3 InChIKey
HFAIHLSDLUYLQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)C(C)C(=O)O)CO
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)
