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5-Chloropentanoic Acid
CAS: 1119-46-6 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-46-6
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
5-Chloropentanoic Acid
Pentanoic acid, 5-chloro-
Valeric acid, 5-chloro-
5-Chloropentanoic acid
5-Chlorovaleric acid
δ-Chlorovaleric acid
ω-Chloropentanoic acid
ω-Monochlorovaleric acid
δ-Chloropentanoic acid
Identifiers:
SMILES:
O=C(O)CCCCCl
InChI:
InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
Key Properties
Boiling Point
230 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Density
1.18 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 | 136.58 g/mol | CAS Common Chemistry |
| 136.57800000000003 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1832 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YSXDKDWNIPOSMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 5-Chloropentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4801 | RDKit |
| Molar Refractivity | 32.20679999999999 | RDKit |
