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Butanoic Acid, 4-Chloro-, Methyl Ester
CAS: 3153-37-5 | C5H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3153-37-5
Molecular Formula:
C5H9ClO2
Molecular Mass:
136.58 g/mol
Names and Synonyms:
Butanoic Acid, 4-Chloro-, Methyl Ester
Butanoic acid, 4-chloro-, methyl ester
Butyric acid, 4-chloro-, methyl ester
Methyl 4-chlorobutyrate
Methyl 4-chlorobutanoate
γ-Chlorobutyric acid methyl ester
Methyl ω-chlorobutyrate
4-Chlorobutyric acid methyl ester
Methyl γ-chlorobutyrate
4-Chlorobutanoic acid methyl ester
NSC 66271
Identifiers:
SMILES:
COC(=O)CCCCl
InChI:
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
Key Properties
Boiling Point
175 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 136.58 g/mol | CAS Common Chemistry |
| 136.57800000000003 g/mol | RDKit | |
| 136.029107208 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.11624 g/cm3 @ Temp: 25.00 °C | CAS Common Chemistry | |
| Boiling Point | 175 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZUYIRISBMWFMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 4-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1784 | RDKit |
| Molar Refractivity | 31.969999999999988 | RDKit |
