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Ethyl Isobutyrylacetate
CAS: 7152-15-0 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7152-15-0
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Ethyl Isobutyrylacetate
Pentanoic acid, 4-methyl-3-oxo-, ethyl ester
Valeric acid, 4-methyl-3-oxo-, ethyl ester
γ,γ-Dimethylacetoacetic acid ethyl ester
Ethyl isobutyrylacetate
Ethyl 4-methyl-3-oxopentanoate
Ethyl 3-oxo-4-methylvalerate
4-Methyl-3-oxo-pentanoic acid ethyl ester
Ethyl 3-oxo-4-methylpentanoate
4-Methyl-3-oxovaleric acid ethyl ester
NSC 62029
Ethyl 4-methyl-3-oxovalerate
Isobutyrylacetic acid ethyl ester
Ethyl 2-isobutyrylacetate
Ethyl 3-isopropyl-3-oxopropanoate
3-Oxo-4-methylpentanoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)C(C)C
InChI:
InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
173 °C
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
0.99 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9854 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XCLDSQRVMMXWMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | Ethyl isobutyrylacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 | RDKit |
