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Molecule
5-Chloropentanoic Acid
CAS: 1119-46-6 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1119-46-6
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
1119-46-6
SMILES
O=C(O)CCCCCl
InChI Key
YSXDKDWNIPOSMF-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
Names and Synonyms
- 5-Chloropentanoic Acid Systematic Name
- Pentanoic acid, 5-chloro- Synonym
- Valeric acid, 5-chloro- Synonym
- 5-Chloropentanoic acid Synonym
- 5-Chlorovaleric acid Synonym
- δ-Chlorovaleric acid Synonym
- ω-Chloropentanoic acid Synonym
- ω-Monochlorovaleric acid Synonym
- δ-Chloropentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.57800000000003 g/mol | RDKit | |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1832 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 136.58 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
