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Molecule
Ethyl Isobutyrylacetate
CAS: 7152-15-0 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7152-15-0
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
7152-15-0
SMILES
CCOC(=O)CC(=O)C(C)C
InChI Key
XCLDSQRVMMXWMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-4-11-8(10)5-7(9)6(2)3/h6H,4-5H2,1-3H3
Names and Synonyms
- Ethyl Isobutyrylacetate Synonym
- Pentanoic acid, 4-methyl-3-oxo-, ethyl ester Synonym
- Valeric acid, 4-methyl-3-oxo-, ethyl ester Synonym
- γ,γ-Dimethylacetoacetic acid ethyl ester Synonym
- Ethyl isobutyrylacetate Synonym
- Ethyl 4-methyl-3-oxopentanoate Synonym
- Ethyl 3-oxo-4-methylvalerate Synonym
- 4-Methyl-3-oxo-pentanoic acid ethyl ester Synonym
- Ethyl 3-oxo-4-methylpentanoate Synonym
- 4-Methyl-3-oxovaleric acid ethyl ester Synonym
- NSC 62029 Synonym
- Ethyl 4-methyl-3-oxovalerate Synonym
- Isobutyrylacetic acid ethyl ester Synonym
- Ethyl 2-isobutyrylacetate Synonym
- Ethyl 3-isopropyl-3-oxopropanoate Synonym
- 3-Oxo-4-methylpentanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999997 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9854 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.1647 | RDKit |
| Molar Refractivity | 41.095000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 158.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
