3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
27 26 0 0 0 0 0 0 0999 V2000
0.2225 1.4146 -1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 2.5536 0.5705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 0.1465 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -0.9060 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.4175 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -0.4025 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -0.8562 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 1.4127 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 -1.4818 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 -1.4635 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 0.4285 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -1.1888 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 -1.8135 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 0.3421 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3876 -1.2697 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 0.4714 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 -0.0894 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -1.6030 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1470 -0.0020 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -1.7984 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -1.1044 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 -2.3602 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 -0.7412 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -1.7680 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 -2.3473 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4586 2.5372 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3151 3.4594 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 8 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-propylpentanamide
4.2 InChI
InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
4.3 InChIKey
OMOMUFTZPTXCHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CCC)C(=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)