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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 Mass:
116.12 g/mol
Names and Synonyms:
Methyl Acetoacetate
Butanoic acid, 3-oxo-, methyl ester
Acetoacetic acid, methyl ester
Methyl acetoacetate
Methyl acetylacetate
Methyl 3-oxobutyrate
Methyl 3-oxobutanoate
3-Oxobutanoic acid methyl ester
3-Oxobutyric acid methyl ester
Acetoacetate methyl ester
Methyl 2-acetoacetate
Identifiers:
SMILES:
COC(=O)CC(C)=O
InChI:
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
Key Properties
Boiling Point
171.7 °C
CAS Common Chemistry
Melting Point
27-28 °C
CAS Common Chemistry
Density
1.08 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 | 116.12 g/mol | CAS Common Chemistry |
| 116.116 g/mol | RDKit | |
| 116.047344116 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0762 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 171.7 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRQNANDWMGAFTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27-28 °C | CAS Common Chemistry |
| Name | Methyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.13849999999999985 | RDKit |
| Molar Refractivity | 27.313999999999986 | RDKit |
