3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
3.5655 -0.9479 -0.0095 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 1.3666 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -0.4577 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 0.3249 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 0.4803 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -0.6129 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -0.2948 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 0.1416 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -1.0921 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 -1.1237 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 0.9781 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 0.9787 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 1.1275 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 1.1321 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -1.2342 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 -1.2689 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2345 -0.9304 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 0.3954 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 -0.9313 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
hexanoyl chloride
4.2 InChI
InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
4.3 InChIKey
YWGHUJQYGPDNKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=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)