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Methyl 3-Oxopentanoate
CAS: 30414-53-0 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30414-53-0
Molecular Formula:
C6H10O3
Molecular Mass:
130.14 g/mol
Names and Synonyms:
Methyl 3-Oxopentanoate
Pentanoic acid, 3-oxo-, methyl ester
Valeric acid, 3-oxo-, methyl ester
Methyl 3-oxopentanoate
Methyl β-ketovalerate
Methyl propionylacetate
Methyl 3-oxovalerate
3-Oxopentanoic acid methyl ester
Methyl propanoylacetate
3-Oxovaleric acid methyl ester
Methyl oxovalerate
Identifiers:
SMILES:
CCC(=O)CC(=O)OC
InChI:
InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3
Key Properties
Boiling Point
73-76 °C @ Press: 16 Torr
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 |
| 130.14299999999997 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 73-76 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJMIXEAZMCTAGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-oxopentanoate | 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 | 31.930999999999987 | RDKit |
