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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 Mass:
150.61 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
Key Properties
Boiling Point
183 °C
CAS Common Chemistry
Density
1.07 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 | 150.61 g/mol | CAS Common Chemistry |
| 150.605 g/mol | RDKit | |
| 150.044757272 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0704 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJRGMUWRPCPLNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5685 | RDKit |
| Molar Refractivity | 36.587 | RDKit |
