3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 15 0 0 0 0 0 0 0999 V2000
3.0216 0.8497 -0.0137 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6328 -1.4057 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 -0.2316 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 0.6080 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 0.6304 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -0.2719 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -0.1789 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -0.8774 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 -0.8988 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 1.2476 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 1.2675 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3347 1.2788 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.2648 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4816 -0.9221 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 0.3465 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.9023 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 7 2 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 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 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
pentanoyl chloride
4.2 InChI
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
4.3 InChIKey
XGISHOFUAFNYQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)Cl
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)