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Ethyl Pivaloylacetate
CAS: 17094-34-7 | C9H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17094-34-7
Molecular Formula:
C9H16O3
Molecular Mass:
172.22 g/mol
Names and Synonyms:
Ethyl Pivaloylacetate
Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester
Valeric acid, 4,4-dimethyl-3-oxo-, ethyl ester
Ethyl 4,4-dimethyl-3-oxopentanoate
Ethyl pivaloylacetate
Ethyl (2,2-dimethylpropionyl)acetate
Ethyl 3-oxo-4,4-dimethylpentanoate
Ethyl 4,4-dimethyl-3-oxovalerate
4,4-Dimethyl-3-oxopentanoic acid ethyl ester
4,4-Dimethyl-3-oxovaleric acid ethyl ester
Ethyl pivaloylacetoacetate
Identifiers:
SMILES:
CCOC(=O)CC(=O)C(C)(C)C
InChI:
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
Key Properties
Boiling Point
83 °C @ Press: 15 Torr
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 | 83 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUYNTIDSHCJIKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl pivaloylacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.5548000000000002 | RDKit |
| Molar Refractivity | 45.71200000000002 | RDKit |
