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Octanoyl Chloride
CAS: 111-64-8 | C8H15ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-64-8
Molecular Formula:
C8H15ClO
Molecular Mass:
162.66 g/mol
Names and Synonyms:
Octanoyl Chloride
Octanoyl chloride
Capryloyl chloride
n-Octanoyl chloride
Caprylic acid chloride
Octanoic chloride
Octanoic acid chloride
1-Octanoic acid chloride
Octanoic acid, anhydride with carbonochloridic acid
Identifiers:
SMILES:
CCCCCCCC(=O)Cl
InChI:
InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3
Key Properties
Boiling Point
195.6 °C
CAS Common Chemistry
Melting Point
-63 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.66 g/mol | CAS Common Chemistry |
| 162.08114278 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.985 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octanoyl_chloride | CAS Common Chemistry |
| Boiling Point | 195.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15ClO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REEZZSHJLXOIHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63 °C | CAS Common Chemistry |
| Name | Octanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.112300000000002 | RDKit |
| Molar Refractivity | 44.23600000000002 | RDKit |
