Back to Search
Molecule
Methyl 4-(Chloroformyl)Butyrate
CAS: 1501-26-4 · C6H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1501-26-4
- Molecular Formula
- C6H9ClO3
- Molecular Mass
- 164.59 g/mol
Identifiers
CAS Registry Number
1501-26-4
SMILES
COC(=O)CCCC(=O)Cl
InChI Key
JCAZSWWHFJVFPP-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
Names and Synonyms
- Methyl 4-(Chloroformyl)Butyrate Common Name
- Pentanoic acid, 5-chloro-5-oxo-, methyl ester Synonym
- Butyric acid, 4-(chloroformyl)-, methyl ester Synonym
- Methyl glutaryl chloride Synonym
- γ-(Carbomethoxy)butyryl chloride Synonym
- Methyl 4-(chloroformyl)butyrate Synonym
- 4-(Methoxycarbonyl)butyryl chloride Synonym
- Glutaryl chloride methyl ester Synonym
- 4-(Carbomethoxy)butyryl chloride Synonym
- Methyl 4-(chloroformyl)butanoate Synonym
- 4-(Carbomethoxy)butanoyl chloride Synonym
- Methyl 5-chloro-5-oxopentanoate Synonym
- Methyl glutaroyl chloride Synonym
- Monomethyl glutaryl chloride Synonym
- Glutaric acid monomethyl ester chloride Synonym
- 5-Chloro-5-oxopentanoic acid methyl ester Synonym
- Methyl 5-chloro-5-oxovalerate Synonym
- NSC 93892 Synonym
- 4-(Chlorocarbonyl)butanoic acid methyl ester Synonym
- 4-Chlorocarbonylbutyric acid methyl ester Synonym
- Methyl 4-(chlorocarbonyl)butanoate Synonym
- 4-(Chloroformyl)butyric acid methyl ester Synonym
- 5-Methoxy-5-oxopentanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.59 g/mol | CAS Common Chemistry |
| 164.58800000000002 g/mol | RDKit | |
| 164.588 g/mol | RDKit | |
| 164.585 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JCAZSWWHFJVFPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-(chloroformyl)butyrate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.0951 | RDKit |
| Molar Refractivity | 36.727000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 164.024021828 g/mol | RDKit |
| Boiling Point | 110 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 164.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO3.
