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Methyl Levulinate
CAS: 624-45-3 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-45-3
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Methyl Levulinate
Pentanoic acid, 4-oxo-, methyl ester
Levulinic acid, methyl ester
Methyl levulinate
Methyl 4-oxopentanoate
Methyl levulate
4-Oxopentanoic acid methyl ester
Methyl 4-oxovalerate
Methyl β-acetylpropionate
NSC 24874
4-Oxovaleric acid methyl ester
Identifiers:
SMILES:
COC(=O)CCC(C)=O
InChI:
InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
Key Properties
Boiling Point
196 °C
CAS Common Chemistry
Melting Point
237 °C
CAS Common Chemistry
Density
1.05 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 | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05113 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UAGJVSRUFNSIHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237 °C | CAS Common Chemistry |
| Name | Methyl levulinate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.5286 | RDKit |
| Molar Refractivity | 31.930999999999983 | RDKit |
