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Molecule
Ethyl 2,4-Dioxohexanoate
CAS: 13246-52-1 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13246-52-1
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
13246-52-1
SMILES
CCOC(=O)C(=O)CC(=O)CC
InChI Key
JGFBKJBAYISHAG-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
Names and Synonyms
- Ethyl 2,4-Dioxohexanoate Systematic Name
- Hexanoic acid, 2,4-dioxo-, ethyl ester Synonym
- Ethyl 2,4-dioxohexanoate Synonym
- Ethyl propionylpyruvate Synonym
- Ethyl β-propionylpyruvate Synonym
- 2,4-Dioxohexanoic acid ethyl ester 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 | |
| Canonical SMILES | O=C(OCC)C(=O)CC(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGFBKJBAYISHAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,4-dioxohexanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| 60.44 Ų | RDKit | |
| LogP | 0.4877999999999997 | RDKit |
| 0.4878 | RDKit | |
| Molar Refractivity | 41.555000000000014 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 |
| Boiling Point | 128-129 °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 = 172.18 g/mol. Edit any field — others recompute live.
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