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Pentanoyl Chloride
CAS: 638-29-9 | C5H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-29-9
Molecular Formula:
C5H9ClO
Molecular Weight:
120.579 g/mol
Names and Synonyms:
Pentanoyl Chloride
n-Valeryl chloride
n-Butanecarbonyl chloride
Pentanoic acid chloride
n-Pentanoyl chloride
Valeroyl chloride
Valeryl chloride
Pentanoyl chloride
Identifiers:
SMILES:
CCCCC(=O)Cl
InChI:
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.579 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.034192588 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.942 | RDKit |
| molecular_mass | 120.58 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentanoyl_chloride None | Legacy Database |
| cas-boiling-point | 109 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XGISHOFUAFNYQF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -110 °C None | Legacy Database |
| cas-name | Pentanoyl chloride None | Legacy Database |
| wikipedia-name | Pentanoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.384999999999987 | RDKit |
