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Molecule
6-Chlorohexanoic Acid
CAS: 4224-62-8 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4224-62-8
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
4224-62-8
SMILES
O=C(O)CCCCCCl
InChI Key
XWWKSLXUVZVGSP-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
Names and Synonyms
- 6-Chlorohexanoic Acid Systematic Name
- Hexanoic acid, 6-chloro- Synonym
- 6-Chlorohexanoic acid Synonym
- 6-Chlorocaproic acid Synonym
- ε-Chlorocaproic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.61 g/mol | CAS Common Chemistry |
| 150.60500000000002 g/mol | RDKit | |
| 150.605 g/mol | RDKit | |
| 150.602 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1320 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XWWKSLXUVZVGSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24-26 °C | CAS Common Chemistry |
| Name | 6-Chlorohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8702 | RDKit |
| Molar Refractivity | 36.8238 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 150.044757272 g/mol | RDKit |
| Boiling Point | 116-117 °C @ 1.3 Torr | CAS Common Chemistry |
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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MW = 150.61 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
