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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 Weight:
136.57800000000003 g/mol
Names and Synonyms:
Butanoic Acid, 4-Chloro-, Methyl Ester
NSC 66271
4-Chlorobutanoic acid methyl ester
Methyl γ-chlorobutyrate
4-Chlorobutyric acid methyl ester
Methyl ω-chlorobutyrate
γ-Chlorobutyric acid methyl ester
Methyl 4-chlorobutanoate
Methyl 4-chlorobutyrate
Butyric acid, 4-chloro-, methyl ester
Butanoic acid, 4-chloro-, methyl ester
Identifiers:
SMILES:
COC(=O)CCCCl
InChI:
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.58 g/mol | Legacy Database |
density | 1.12 g/cm³ | Legacy Database |
cas-boiling-point | 175 °C None | Legacy Database |
cas-canonical-smile | O=C(OC)CCCCl None | Legacy Database |
cas-density | 1.11624 g/cm3 @ Temp: 25.00 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=ZZUYIRISBMWFMV-UHFFFAOYSA-N None | Legacy Database |
cas-name | Butanoic acid, 4-chloro-, methyl ester None | Legacy Database |
LogP | 1.1784 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.57800000000003 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.029107208 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 31.969999999999988 | RDKit |