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Pentanoic Acid, 5-Chloro-5-Oxo-, Ethyl Ester
CAS: 5205-39-0 | C7H11ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5205-39-0
Molecular Formula:
C7H11ClO3
Molecular Mass:
178.61 g/mol
Names and Synonyms:
Pentanoic Acid, 5-Chloro-5-Oxo-, Ethyl Ester
Pentanoic acid, 5-chloro-5-oxo-, ethyl ester
Butyric acid, 4-(chloroformyl)-, ethyl ester
γ-Carbethoxybutyryl chloride
Ethyl 4-(chloroformyl)butyrate
Ethyl 4-(chloroformyl)butanoate
Glutaric acid ethyl ester chloride
Ethyl glutaroyl chloride
Ethyl glutaric acid chloride
NSC 249814
Ethyl 5-chloro-5-oxopentanoate
Ethyl glutaryl chloride
5-Chloro-5-oxopentanoic acid ethyl ester
4-Chlorocarbonylbutyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCCC(=O)Cl
InChI:
InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3
Key Properties
Boiling Point
110 °C @ Press: 20 Torr
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 | 178.61 g/mol | CAS Common Chemistry |
| 178.615 g/mol | RDKit | |
| 178.039671892 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKJAQUGGQMCNJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 5-chloro-5-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.4852 | RDKit |
| Molar Refractivity | 41.344000000000015 | RDKit |
