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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
Names and Synonyms:
Butanoic Acid, 2-Acetyl-3-Methyl-, Ethyl Ester
Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
Acetoacetic acid, 2-isopropyl-, ethyl ester
Isovaleric acid, α-acetyl-, Et ester
Ethyl α-isopropylacetoacetate
Ethyl 2-isopropylacetoacetate
Ethyl 2-acetyl-3-methylbutanoate
NSC 18754
NSC 25315
NSC 54978
2-Isopropyl-3-oxobutanoic acid ethyl ester
2-Acetyl-3-methylbutyric acid ethyl ester
2-Isopropyl-3-oxo-butyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C(C)=O)C(C)C
InChI:
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
Key Properties
Boiling Point
201 °C
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 | 172.22 g/mol | CAS Common Chemistry |
| 172.224 g/mol | RDKit | |
| 172.109944372 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 |
| LogP | 1.4107 | RDKit |
| Molar Refractivity | 45.64200000000002 | RDKit |
