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Butyl Chloroacetate
CAS: 590-02-3 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
590-02-3
Molecular Formula:
C6H11ClO2
Molecular Weight:
150.605 g/mol
Names and Synonyms:
Butyl Chloroacetate
Acetic acid, 2-chloro-, butyl ester
Acetic acid, chloro-, butyl ester
n-Butyl chloroacetate
Butyl chloroacetate
Chloroacetic acid n-butyl ester
NSC 1212
Butyl monochloroacetate
Chloroacetic acid butyl ester
Identifiers:
SMILES:
CCCCOC(=O)CCl
InChI:
InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 150.605 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.044757272 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Physical Properties | LogP | 1.5685 | RDKit |
| molecular_mass | 150.61 g/mol | Legacy Database | |
| density | 1.07 g/cm³ | Legacy Database | |
| cas-boiling-point | 183 °C | Legacy Database | |
| cas-canonical-smile | O=C(OCCCC)CCl | Legacy Database | |
| cas-density | 1.0704 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YJRGMUWRPCPLNH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Butyl chloroacetate | Legacy Database | |
| Molar | Molar Refractivity | 36.587 | RDKit |
