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Molecule
Butanoic Acid, 2-Acetyl-3-Methyl-, Ethyl Ester
CAS: 1522-46-9 · C9H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1522-46-9
- Molecular Formula
- C9H16O3
- Molecular Mass
- 172.22 g/mol
Identifiers
CAS Registry Number
1522-46-9
SMILES
CCOC(=O)C(C(C)=O)C(C)C
InChI Key
DMIFFKCVURTPTG-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
Names and Synonyms
- Butanoic Acid, 2-Acetyl-3-Methyl-, Ethyl Ester Synonym
- Butanoic acid, 2-acetyl-3-methyl-, ethyl ester Synonym
- Acetoacetic acid, 2-isopropyl-, ethyl ester Synonym
- Isovaleric acid, α-acetyl-, Et ester Synonym
- Ethyl α-isopropylacetoacetate Synonym
- Ethyl 2-isopropylacetoacetate Synonym
- Ethyl 2-acetyl-3-methylbutanoate Synonym
- NSC 18754 Synonym
- NSC 25315 Synonym
- NSC 54978 Synonym
- 2-Isopropyl-3-oxobutanoic acid ethyl ester Synonym
- 2-Acetyl-3-methylbutyric acid ethyl ester Synonym
- 2-Isopropyl-3-oxo-butyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.22 g/mol | CAS Common Chemistry |
| 172.224 g/mol | RDKit | |
| Boiling Point | 201 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMIFFKCVURTPTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2-acetyl-3-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4107 | RDKit |
| Molar Refractivity | 45.64200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 172.109944372 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 = 172.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
