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Molecule
Ethyl 2-Oxopentanoate
CAS: 50461-74-0 · C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50461-74-0
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
50461-74-0
SMILES
CCCC(=O)C(=O)OCC
InChI Key
YERWBBMSDMSDKT-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3
Names and Synonyms
- Ethyl 2-Oxopentanoate Synonym
- Pentanoic acid, 2-oxo-, ethyl ester Synonym
- Valeric acid, 2-oxo-, ethyl ester Synonym
- Ethyl 2-oxopentanoate Synonym
- 2-Oxopentanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.16999999999996 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9965 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 182.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YERWBBMSDMSDKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-oxopentanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.9187 | RDKit |
| Molar Refractivity | 36.548 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 144.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 144.17 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
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