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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
Names and Synonyms:
Methyl 4-(Chloroformyl)Butyrate
Pentanoic acid, 5-chloro-5-oxo-, methyl ester
Butyric acid, 4-(chloroformyl)-, methyl ester
Methyl glutaryl chloride
γ-(Carbomethoxy)butyryl chloride
Methyl 4-(chloroformyl)butyrate
4-(Methoxycarbonyl)butyryl chloride
Glutaryl chloride methyl ester
4-(Carbomethoxy)butyryl chloride
Methyl 4-(chloroformyl)butanoate
4-(Carbomethoxy)butanoyl chloride
Methyl 5-chloro-5-oxopentanoate
Methyl glutaroyl chloride
Monomethyl glutaryl chloride
Glutaric acid monomethyl ester chloride
5-Chloro-5-oxopentanoic acid methyl ester
Methyl 5-chloro-5-oxovalerate
NSC 93892
4-(Chlorocarbonyl)butanoic acid methyl ester
4-Chlorocarbonylbutyric acid methyl ester
Methyl 4-(chlorocarbonyl)butanoate
4-(Chloroformyl)butyric acid methyl ester
5-Methoxy-5-oxopentanoyl chloride
Identifiers:
SMILES:
COC(=O)CCCC(=O)Cl
InChI:
InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
Key Properties
Boiling Point
110 °C @ Press: 30 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 | 164.59 g/mol | CAS Common Chemistry |
| 164.58800000000002 g/mol | RDKit | |
| 164.024021828 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.0951 | RDKit |
| Molar Refractivity | 36.727000000000004 | RDKit |
