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Molecule
Butanoic Acid, 2-Acetyl-3-Oxo-, Ethyl Ester
CAS: 603-69-0 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 603-69-0
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
603-69-0
SMILES
CCOC(=O)C(C(C)=O)C(C)=O
InChI Key
YMCDYRGMTRCAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
Names and Synonyms
- Butanoic Acid, 2-Acetyl-3-Oxo-, Ethyl Ester Synonym
- Butanoic acid, 2-acetyl-3-oxo-, ethyl ester Synonym
- Acetoacetic acid, 2-acetyl-, ethyl ester Synonym
- Ethyl diacetylacetate Synonym
- Ethyl 2-acetylacetoacetate Synonym
- Ethyl 2-acetyl-3-oxobutyrate Synonym
- Ethyl diacetoacetate Synonym
- NSC 345 Synonym
- NSC 68058 Synonym
- 2-Acetyl-3-oxobutanoic acid ethyl ester Synonym
- 2-Acetyl-3-oxobutyric acid ethyl ester Synonym
- Di(acetyl)acetic acid ethyl ester Synonym
- Ethyl 2-acetyl-3-oxobutanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1045 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMCDYRGMTRCAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-acetyl-3-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 0.3437000000000001 | RDKit |
| 0.3437 | RDKit | |
| Molar Refractivity | 41.48500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 172.073558864 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 = 172.18 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
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