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Molecule
Methyl 4-Methoxyacetoacetate
CAS: 41051-15-4 · C6H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41051-15-4
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
41051-15-4
SMILES
COCC(=O)CC(=O)OC
InChI Key
QGBPKJFJAVDUNC-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3
Names and Synonyms
- Methyl 4-Methoxyacetoacetate Common Name
- Butanoic acid, 4-methoxy-3-oxo-, methyl ester Synonym
- 4-Methoxyacetoacetic acid methyl ester Synonym
- Methyl 4-methoxyacetoacetate Synonym
- Methyl γ-methoxyacetoacetate Synonym
- Methyl 4-methoxy-3-oxobutanoate Synonym
- γ-Methoxyacetoacetic acid methyl ester Synonym
- Methyl 4-methoxy-3-oxobutyrate Synonym
- 4-Methoxy-3-oxobutanoic acid methyl ester Synonym
- 4-Methoxy-3-oxo-butyric acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(=O)COC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGBPKJFJAVDUNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-methoxyacetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.23499999999999988 | RDKit |
| -0.235 | RDKit | |
| Molar Refractivity | 33.51599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 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
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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
