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Pentanoic Acid, 4-Methyl-3-Oxo-, Methyl Ester
CAS: 42558-54-3 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42558-54-3
Molecular Formula:
C7H12O3
Molecular Mass:
144.17 g/mol
Names and Synonyms:
Pentanoic Acid, 4-Methyl-3-Oxo-, Methyl Ester
Pentanoic acid, 4-methyl-3-oxo-, methyl ester
Methyl 4-methyl-3-oxopentanoate
Methyl isobutyrylacetate
Isobutyrylacetic acid methyl ester
4-Methyl-3-oxopentanoic acid methyl ester
Methyl 3-oxo-4-methylpentanoate
Methyl 3-isopropyl-3-oxopropanoate
Methyl isobutanoylacetate
Isobutanoyl methyl acetate
Identifiers:
SMILES:
COC(=O)CC(=O)C(C)C
InChI:
InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
Key Properties
Boiling Point
147-149 °C
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 | |
| Boiling Point | 147-149 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNNFDXWDCFCVDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 4-methyl-3-oxo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.7746 | RDKit |
| Molar Refractivity | 36.477999999999994 | RDKit |
