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Methyl Acetoacetate
CAS: 105-45-3 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-45-3
Molecular Formula:
C5H8O3
Molecular Weight:
116.116 g/mol
Names and Synonyms:
Methyl Acetoacetate
Methyl 2-acetoacetate
Acetoacetate methyl ester
3-Oxobutyric acid methyl ester
3-Oxobutanoic acid methyl ester
Methyl 3-oxobutanoate
Methyl 3-oxobutyrate
Methyl acetylacetate
Methyl acetoacetate
Acetoacetic acid, methyl ester
Butanoic acid, 3-oxo-, methyl ester
Identifiers:
SMILES:
COC(=O)CC(C)=O
InChI:
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
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
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13849999999999985 | RDKit |
| molecular_mass | 116.12 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 171.7 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)CC(=O)C None | Legacy Database |
| cas-density | 1.0762 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WRQNANDWMGAFTP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 27-28 °C None | Legacy Database |
| cas-name | Methyl acetoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.313999999999986 | RDKit |
