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Molecule
Ethyl 3-Oxohexanoate
CAS: 3249-68-1 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3249-68-1
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
3249-68-1
SMILES
CCCC(=O)CC(=O)OCC
InChI Key
KQWWVLVLVYYYDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
Names and Synonyms
- Ethyl 3-Oxohexanoate Common Name
- Hexanoic acid, 3-oxo-, ethyl ester Synonym
- Caproic acid, β-oxo-, ethyl ester Synonym
- Ethyl 3-oxohexanoate Synonym
- Ethyl α-butyrylacetate Synonym
- Ethyl butyrylacetate Synonym
- Ethyl butyroacetate Synonym
- 3-Oxohexanoic acid ethyl ester Synonym
- Ethyl butyroylacetate Synonym
- Ethyl 3-ketohexanoate Synonym
- NSC 42868 Synonym
- Ethyl 3-propyl-3-oxopropanoate Synonym
- Butyrylacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0168 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-oxohexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.3088 | RDKit |
| Molar Refractivity | 41.16500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 24 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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Quick conversion
MW = 158.20 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
