3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
-3.0624 -1.0233 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 1.0599 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8793 -0.2068 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -0.1265 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 1.0197 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 -1.3932 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -1.3531 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 2.3872 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -0.2503 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3614 -0.1136 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 1.9419 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -2.3550 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 -2.2884 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1593 3.2026 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6190 2.4219 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3346 2.5923 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 0.5703 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -0.1721 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -1.1831 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 0.7774 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,4-dimethylbenzaldehyde
4.2 InChI
InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3
4.3 InChIKey
GISVICWQYMUPJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C=O)C
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)