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Ethyl 3-Oxohexanoate
CAS: 3249-68-1 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3249-68-1
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Ethyl 3-Oxohexanoate
Hexanoic acid, 3-oxo-, ethyl ester
Caproic acid, β-oxo-, ethyl ester
Ethyl 3-oxohexanoate
Ethyl α-butyrylacetate
Ethyl butyrylacetate
Ethyl butyroacetate
3-Oxohexanoic acid ethyl ester
Ethyl butyroylacetate
Ethyl 3-ketohexanoate
NSC 42868
Ethyl 3-propyl-3-oxopropanoate
Butyrylacetic acid ethyl ester
Identifiers:
SMILES:
CCCC(=O)CC(=O)OCC
InChI:
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
139-140 °C @ Press: 24 Torr
CAS Common Chemistry
Density
1.02 g/cm³
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 | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.094294308 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0168 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 139-140 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQWWVLVLVYYYDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-oxohexanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.3088 | RDKit |
| Molar Refractivity | 41.16500000000001 | RDKit |
