3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
0.6290 -2.1898 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 -0.7069 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 0.1972 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 0.1550 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0534 -1.0153 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 -1.0364 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0924 1.3885 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4870 1.3674 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 0.2420 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 0.1330 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 1.4653 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -1.9845 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 2.3465 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 2.3016 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -0.6872 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.0080 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.0614 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 2.1905 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2671 1.9172 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 1.1546 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -2.0278 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-hydroxy-4-methylphenyl)ethanone
4.2 InChI
InChI=1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3
4.3 InChIKey
LYKDOWJROLHYOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(=O)C)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)