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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
Names and Synonyms:
Ethyl Levulinate
Pentanoic acid, 4-oxo-, ethyl ester
Levulinic acid, ethyl ester
Ethyl laevulinate
Ethyl 4-oxopentanoate
Ethyl 4-oxovalerate
Ethyl 3-acetylpropionate
Ethyl 4-ketovalerate
Ethyl levulinate
4-Oxopentanoic acid ethyl ester
NSC 24876
NSC 8863
Identifiers:
SMILES:
CCOC(=O)CCC(C)=O
InChI:
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
Key Properties
Boiling Point
205.8 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.02 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 144.078644244 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0168 g/cm3 @ Temp: 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 |
| LogP | 0.9187000000000001 | RDKit |
| Molar Refractivity | 36.547999999999995 | RDKit |
