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Molecule
Pentanoic Acid, 4-Methyl-3-Oxo-, Methyl Ester
CAS: 42558-54-3 · C7H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42558-54-3
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
42558-54-3
SMILES
COC(=O)CC(=O)C(C)C
InChI Key
HNNFDXWDCFCVDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
Names and Synonyms
- Pentanoic Acid, 4-Methyl-3-Oxo-, Methyl Ester Synonym
- Pentanoic acid, 4-methyl-3-oxo-, methyl ester Synonym
- Methyl 4-methyl-3-oxopentanoate Synonym
- Methyl isobutyrylacetate Synonym
- Isobutyrylacetic acid methyl ester Synonym
- 4-Methyl-3-oxopentanoic acid methyl ester Synonym
- Methyl 3-oxo-4-methylpentanoate Synonym
- Methyl 3-isopropyl-3-oxopropanoate Synonym
- Methyl isobutanoylacetate Synonym
- Isobutanoyl methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.7746 | RDKit |
| Molar Refractivity | 36.477999999999994 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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MW = 144.17 g/mol. Edit any field — others recompute live.
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