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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
Names and Synonyms:
Methyl 2-Acetyl-3-Oxobutanoate
Butanoic acid, 2-acetyl-3-oxo-, methyl ester
Acetoacetic acid, 2-acetyl-, methyl ester
Methyl 2-acetyl-3-oxobutanoate
Methyl diacetoacetate
Methyl diacetylacetate
Methyl 2-acetylacetoacetate
2-Acetyl-3-oxobutanoic acid methyl ester
2-Acetyl-3-oxo-butyric acid methyl ester
Identifiers:
SMILES:
COC(=O)C(C(C)=O)C(C)=O
InChI:
InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3
Key Properties
Boiling Point
87-89 °C @ Press: 11 Torr
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 | 158.15 g/mol | CAS Common Chemistry |
| 158.153 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Boiling Point | 87-89 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 |
| LogP | -0.04640000000000022 | RDKit |
| Molar Refractivity | 36.867999999999995 | RDKit |
