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Molecule
Methyl 2-Acetyl-3-Oxobutanoate
CAS: 4619-66-3 · C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4619-66-3
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
4619-66-3
SMILES
COC(=O)C(C(C)=O)C(C)=O
InChI Key
UHCPCQYUMVLUKU-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
Names and Synonyms
- Methyl 2-Acetyl-3-Oxobutanoate Common Name
- Butanoic acid, 2-acetyl-3-oxo-, methyl ester Synonym
- Acetoacetic acid, 2-acetyl-, methyl ester Synonym
- Methyl 2-acetyl-3-oxobutanoate Synonym
- Methyl diacetoacetate Synonym
- Methyl diacetylacetate Synonym
- Methyl 2-acetylacetoacetate Synonym
- 2-Acetyl-3-oxobutanoic acid methyl ester Synonym
- 2-Acetyl-3-oxo-butyric acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C(=O)C)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHCPCQYUMVLUKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-acetyl-3-oxobutanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | -0.04640000000000022 | RDKit |
| -0.0464 | RDKit | |
| Molar Refractivity | 36.867999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
| Boiling Point | 87-89 °C @ 11 Torr | CAS Common Chemistry |
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
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MW = 158.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
