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6-Chlorohexanoic Acid
CAS: 4224-62-8 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4224-62-8
Molecular Formula:
C6H11ClO2
Molecular Weight:
150.60500000000002 g/mol
Names and Synonyms:
6-Chlorohexanoic Acid
Hexanoic acid, 6-chloro-
ε-Chlorocaproic acid
6-Chlorocaproic acid
6-Chlorohexanoic acid
Identifiers:
SMILES:
O=C(O)CCCCCCl
InChI:
InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.61 g/mol | Legacy Database |
| density | 1.13 g/cm³ | Legacy Database | |
| cas-boiling-point | 116-117 °C @ Press: 1.3 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)CCCCCCl | Legacy Database | |
| cas-density | 1.1320 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=XWWKSLXUVZVGSP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 24-26 °C | Legacy Database | |
| cas-name | 6-Chlorohexanoic acid | Legacy Database | |
| LogP | 1.8702 | RDKit | |
| Molecular | Molecular Weight | 150.60500000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.044757272 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 36.8238 | RDKit |
