CAS No.: 111-64-8 — Octanoyl chloride (Octanoyl chloride)

1. Primary Information

English name:	Octanoyl chloride
CAS No.:	111-64-8
Molecular formula:	C₈H₁₅ClO
Molecular weight:	162.66 g/mol
SMILES:	CCCCCCCC(=O)Cl
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	>99%	2000	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 24 0 0 0 0 0 0 0999 V2000 4.7921 0.9151 -0.0861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -1.3811 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.3983 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 0.5236 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 0.4034 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.2812 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 -0.5173 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 0.6152 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 0.2762 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -0.1554 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -1.0352 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 -1.0623 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 1.1746 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.1729 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 1.0559 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 1.0524 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.9536 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -0.9204 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -1.1846 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -1.1495 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 1.2051 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 1.3057 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 0.8939 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 0.9326 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3275 -0.4017 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

octanoyl chloride

4.2 InChI

InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3

4.3 InChIKey

REEZZSHJLXOIHL-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCCCCC(=O)Cl

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)