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Molecule
Butanoic Acid, 2-(Ethoxymethylene)-3-Oxo-, Ethyl Ester
CAS: 3788-94-1 · C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3788-94-1
- Molecular Formula
- C9H14O4
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
3788-94-1
SMILES
CCOC=C(C(C)=O)C(=O)OCC
InChI Key
FNASCUBBFNCFQO-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- Butanoic Acid, 2-(Ethoxymethylene)-3-Oxo-, Ethyl Ester Synonym
- Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-(ethoxymethylene)-, ethyl ester Synonym
- Ethyl 2-(ethoxymethylene)acetoacetate Synonym
- Ethyl (ethoxymethylene)acetoacetate Synonym
- 2-(Ethoxymethylene)acetoacetic acid ethyl ester Synonym
- Ethyl 2-ethoxymethylene-3-oxobutanoate Synonym
- Ethyl 2-acetyl-3-ethoxyacrylate Synonym
- Ethyl 2-(ethoxymethylene)-3-oxobutyrate Synonym
- 2-Acetyl-3-ethoxyacrylic acid ethyl ester Synonym
- NSC 32775 Synonym
- 2-Ethoxymethylene-3-oxobutanoic acid ethyl ester Synonym
- 2-[1-Ethoxymethylidene]-3-oxo-butyric acid ethyl ester Synonym
- Ethyl 2-ethoxymethylidene-acetoacetate Synonym
- Ethyl 2-(ethoxymethylidene)-3-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999997 g/mol | RDKit | |
| 186.207 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(=COCC)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNASCUBBFNCFQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.0589 | RDKit |
| Molar Refractivity | 47.02300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
| Boiling Point | 105-112 °C @ 0.6-0.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
