3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 17 0 0 0 0 0 0 0999 V2000
2.0624 -0.7146 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 0.7902 -1.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 0.1463 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 0.4895 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 -1.3503 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 0.5382 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 0.1008 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 0.6947 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 1.5671 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 -0.0168 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -1.6129 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2962 -1.6450 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -1.9523 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5857 1.6117 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 0.0007 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 0.3117 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 0.6330 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 1.4849 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methylbutanamide
4.2 InChI
InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
4.3 InChIKey
SANOUVWGPVYVAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(=O)N
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)