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Methyl 4-Oxobutanoate
CAS: 13865-19-5 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13865-19-5
Molecular Formula:
C5H8O3
Molecular Weight:
116.116 g/mol
Names and Synonyms:
Methyl 4-Oxobutanoate
Butanoic acid, 4-oxo-, methyl ester
Succinaldehydic acid, methyl ester
Methyl 4-oxobutanoate
Methyl β-formylpropionate
3-(Methoxycarbonyl)propionaldehyde
Methyl 3-formylpropionate
β-(Methoxycarbonyl)propionaldehyde
Methyl 4-oxobutyrate
3-Carbomethoxypropionaldehyde
β-Carbomethoxypropionaldehyde
3-Formylpropionic acid methyl ester
Methoxycarbonylpropanal
3-(Methoxycarbonyl)propanal
4-Oxobutanoic acid methyl ester
Methyl 3-formylpropanoate
4-Oxobutyric acid methyl ester
Identifiers:
SMILES:
COC(=O)CCC=O
InChI:
InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3
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 | 116.12 g/mol | Legacy Database |
| cas-boiling-point | 62 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=CCCC(=O)OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DLZVZNAPRCRXEG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 4-oxobutanoate None | Legacy Database |
| LogP | 0.13849999999999985 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.116 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.313999999999986 | RDKit |
