Back to Search
Molecule
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
Identifiers
CAS Registry Number
105-45-3
SMILES
COC(=O)CC(C)=O
InChI Key
WRQNANDWMGAFTP-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
Names and Synonyms
- Methyl Acetoacetate Common Name
- Butanoic acid, 3-oxo-, methyl ester Synonym
- Acetoacetic acid, methyl ester Synonym
- Methyl acetoacetate Synonym
- Methyl acetylacetate Synonym
- Methyl 3-oxobutyrate Synonym
- Methyl 3-oxobutanoate Synonym
- 3-Oxobutanoic acid methyl ester Synonym
- 3-Oxobutyric acid methyl ester Synonym
- Acetoacetate methyl ester Synonym
- Methyl 2-acetoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.116 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0762 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.13849999999999985 | RDKit |
| 0.1385 | RDKit | |
| Molar Refractivity | 27.313999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.12 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
