Back to Search
Molecule
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
Identifiers
CAS Registry Number
17094-34-7
SMILES
CCOC(=O)CC(=O)C(C)(C)C
InChI Key
VUYNTIDSHCJIKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
Names and Synonyms
- Ethyl Pivaloylacetate Common Name
- Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester Synonym
- Valeric acid, 4,4-dimethyl-3-oxo-, ethyl ester Synonym
- Ethyl 4,4-dimethyl-3-oxopentanoate Synonym
- Ethyl pivaloylacetate Synonym
- Ethyl (2,2-dimethylpropionyl)acetate Synonym
- Ethyl 3-oxo-4,4-dimethylpentanoate Synonym
- Ethyl 4,4-dimethyl-3-oxovalerate Synonym
- 4,4-Dimethyl-3-oxopentanoic acid ethyl ester Synonym
- 4,4-Dimethyl-3-oxovaleric acid ethyl ester Synonym
- Ethyl pivaloylacetoacetate 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 | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.5548000000000002 | RDKit |
| 1.5548 | RDKit | |
| Molar Refractivity | 45.71200000000002 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 |
| Boiling Point | 83 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 172.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O3.
