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5-Chloro-2-Pentanone
CAS: 5891-21-4 | C5H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5891-21-4
Molecular Formula:
C5H9ClO
Molecular Weight:
120.57900000000001 g/mol
Names and Synonyms:
5-Chloro-2-Pentanone
NSC 8427
NSC 60210
3-Chloropropyl methyl ketone
1-Chloro-4-pentanone
5-Chloro-2-pentanone
2-Pentanone, 5-chloro-
Identifiers:
SMILES:
CC(=O)CCCCl
InChI:
InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/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 |
|---|
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 | 120.57900000000001 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 | 1.5944 | RDKit |
| molecular_mass | 120.58 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 71-72 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CCCCl None | Legacy Database |
| cas-density | 1.0571 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9ClO/c1-5(7)3-2-4-6/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XVRIEWDDMODMGA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-2-pentanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.634999999999987 | RDKit |
