3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.2247 0.3580 -2.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 -2.4414 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3564 0.5762 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0745 1.4629 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 1.3974 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 0.1558 -1.2312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2377 -0.3153 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 2.7460 1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.3415 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -1.5917 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 0.5414 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 0.1219 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 -2.0114 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -1.1546 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 1.0149 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 2.5252 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -3.7268 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 2.2782 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 1.7660 -1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 1.1073 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2859 -0.6134 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 2.6802 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 3.5087 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 3.0864 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -0.6683 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.3484 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 0.5283 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 1.5249 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -0.4306 -2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1620 -2.9867 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -1.4964 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 2.9271 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 2.7738 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.9779 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 -4.2684 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -4.3094 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -3.6531 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 11 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 13 1 0 0 0 0
11 12 2 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[3-(1-hydroxy-3-methylbutyl)-4-methoxyphenyl]ethanone
4.2 InChI
InChI=1S/C14H20O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9,13,16H,7H2,1-4H3
4.3 InChIKey
LKMLLBCTPPDIRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C1=C(C=CC(=C1)C(=O)C)OC)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)
