3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
1.5574 -1.8604 0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 -0.3091 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 -0.1302 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 0.0602 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -1.0185 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 1.3640 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 0.5105 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -0.7934 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 -0.1801 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 1.5892 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 0.7678 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0319 -2.0371 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 2.2126 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1970 -1.0949 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 0.6485 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 2.6113 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 1.8246 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 -1.5766 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5501 -0.4640 -0.7203 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 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
9 14 1 0 0 0 0
9 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-hydroxy-4-(hydroxymethyl)benzaldehyde
4.2 InChI
InChI=1S/C8H8O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-3,5,9,11H,4H2
4.3 InChIKey
OWAQGWDSFNLJGH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CO)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)