3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
1.1875 -2.1299 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 2.5943 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0778 -0.4053 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -0.2518 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 0.2383 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0466 -1.3184 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 1.0599 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 -1.0734 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 1.3051 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 -0.5135 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 0.4948 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 -2.3431 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 1.8899 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -0.5518 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 0.2698 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -1.4632 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 1.5471 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -1.8397 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 3.1938 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,6-dihydroxy-4-methylbenzaldehyde
4.2 InChI
InChI=1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3
4.3 InChIKey
JASONGFGOLHLGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)O)C=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)