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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
Names and Synonyms:
Hexanoic Acid, 3-Oxo-, Methyl Ester
Hexanoic acid, 3-oxo-, methyl ester
Caproic acid, β-oxo-, methyl ester
Methyl 3-oxohexanoate
Methyl 3-oxocaproate
Methyl butyrylacetate
Methyl 3-ketohexanoate
3-Oxohexanoic acid methyl ester
Identifiers:
SMILES:
CCCC(=O)CC(=O)OC
InChI:
InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3
Key Properties
Boiling Point
85-90 °C @ Press: 14 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 | 144.17 g/mol | CAS Common Chemistry |
| 144.078644244 g/mol | RDKit | |
| Boiling Point | 85-90 °C @ Press: 14 Torr | 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 |
| LogP | 0.9187 | RDKit |
| Molar Refractivity | 36.548 | RDKit |
