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Molecule
Hexanoic Acid, 3-Oxo-, Methyl Ester
CAS: 30414-54-1 · C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30414-54-1
- Molecular Formula
- C7H12O3
- Molecular Mass
- 144.17 g/mol
Identifiers
CAS Registry Number
30414-54-1
SMILES
CCCC(=O)CC(=O)OC
InChI Key
SJPCQNABHNCLPB-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3
Names and Synonyms
- Hexanoic Acid, 3-Oxo-, Methyl Ester Synonym
- Hexanoic acid, 3-oxo-, methyl ester Synonym
- Caproic acid, β-oxo-, methyl ester Synonym
- Methyl 3-oxohexanoate Synonym
- Methyl 3-oxocaproate Synonym
- Methyl butyrylacetate Synonym
- Methyl 3-ketohexanoate Synonym
- 3-Oxohexanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.17 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJPCQNABHNCLPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic acid, 3-oxo-, methyl ester | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.9187 | RDKit |
| Molar Refractivity | 36.548 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 |
| Boiling Point | 85-90 °C @ 14 Torr | CAS Common Chemistry |
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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