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Molecule
Ethyl 4-Chlorobutyrate
CAS: 3153-36-4 · C6H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3153-36-4
- Molecular Formula
- C6H11ClO2
- Molecular Mass
- 150.61 g/mol
Identifiers
CAS Registry Number
3153-36-4
SMILES
CCOC(=O)CCCCl
InChI Key
OPXNFHAILOHHFO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11ClO2/c1-2-9-6(8)4-3-5-7/h2-5H2,1H3
Names and Synonyms
- Ethyl 4-Chlorobutyrate Common Name
- Butanoic acid, 4-chloro-, ethyl ester Synonym
- Butyric acid, 4-chloro-, ethyl ester Synonym
- Ethyl 4-chlorobutyrate Synonym
- Ethyl 4-chlorobutanoate Synonym
- Ethyl γ-chlorobutyrate Synonym
- Ethyl ω-chlorobutyrate Synonym
- 4-Chlorobutyric acid ethyl ester Synonym
- NSC 81215 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 | |
| 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 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11ClO2.
