Back to Search
Ethyl 4-Chlorobutyrate
CAS: 3153-36-4 | C6H11ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3153-36-4
Molecular Formula:
C6H11ClO2
Molecular Mass:
150.61 g/mol
Names and Synonyms:
Ethyl 4-Chlorobutyrate
Butanoic acid, 4-chloro-, ethyl ester
Butyric acid, 4-chloro-, ethyl ester
Ethyl 4-chlorobutyrate
Ethyl 4-chlorobutanoate
Ethyl γ-chlorobutyrate
Ethyl ω-chlorobutyrate
4-Chlorobutyric acid ethyl ester
NSC 81215
Identifiers:
SMILES:
CCOC(=O)CCCCl
InChI:
InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
Key Properties
Boiling Point
184 °C
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 |
| 150.60500000000002 g/mol | RDKit | |
| 150.044757272 g/mol | RDKit | |
| Boiling Point | 184 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OPXNFHAILOHHFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-chlorobutyrate | 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 |
