Back to Search
Hexanoyl Chloride
CAS: 142-61-0 | C6H11ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-61-0
Molecular Formula:
C6H11ClO
Molecular Weight:
134.606 g/mol
Names and Synonyms:
Hexanoyl Chloride
1-Pentanecarbonyl chloride
Hexanoic acid chloride
Caproic acid chloride
n-Hexanoyl chloride
Caproic chloride
n-Caproyl chloride
Caproyl chloride
Hexanoyl chloride
Identifiers:
SMILES:
CCCCCC(=O)Cl
InChI:
InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.61 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hexanoyl_chloride None | Legacy Database |
| cas-boiling-point | 153 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CCCCC None | Legacy Database |
| cas-density | 0.98017 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YWGHUJQYGPDNKT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -87 °C None | Legacy Database |
| cas-name | Hexanoyl chloride None | Legacy Database |
| wikipedia-name | Hexanoyl chloride None | Legacy Database |
| LogP | 2.3321000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.606 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.049842652 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.001999999999995 | RDKit |
