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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 Mass:
134.61 g/mol
Names and Synonyms:
Hexanoyl Chloride
Hexanoyl chloride
Caproyl chloride
n-Caproyl chloride
Caproic chloride
n-Hexanoyl chloride
Caproic acid chloride
Hexanoic acid chloride
1-Pentanecarbonyl chloride
Identifiers:
SMILES:
CCCCCC(=O)Cl
InChI:
InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
-87 °C
CAS Common Chemistry
Density
0.98 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 | 134.61 g/mol | CAS Common Chemistry |
| 134.606 g/mol | RDKit | |
| 134.049842652 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.98017 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexanoyl_chloride | CAS Common Chemistry |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO/c1-2-3-4-5-6(7)8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWGHUJQYGPDNKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -87 °C | CAS Common Chemistry |
| Name | Hexanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3321000000000005 | RDKit |
| Molar Refractivity | 35.001999999999995 | RDKit |
