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Molecule
Ethyl Levulinate
CAS: 539-88-8 · C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 539-88-8
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
539-88-8
SMILES
CCOC(=O)CCC(C)=O
InChI Key
GMEONFUTDYJSNV-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
Names and Synonyms
- Ethyl Levulinate Synonym
- Pentanoic acid, 4-oxo-, ethyl ester Synonym
- Levulinic acid, ethyl ester Synonym
- Ethyl laevulinate Synonym
- Ethyl 4-oxopentanoate Synonym
- Ethyl 4-oxovalerate Synonym
- Ethyl 3-acetylpropionate Synonym
- Ethyl 4-ketovalerate Synonym
- Ethyl levulinate Synonym
- 4-Oxopentanoic acid ethyl ester Synonym
- NSC 24876 Synonym
- NSC 8863 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0168 g/cm3 @ 16.200009765625 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_levulinate | CAS Common Chemistry |
| Boiling Point | 205.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMEONFUTDYJSNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Ethyl levulinate | 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 | 0.9187000000000001 | RDKit |
| 0.9187 | RDKit | |
| Molar Refractivity | 36.547999999999995 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
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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Quick conversion
MW = 144.17 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
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