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Molecule
Tert-Butyl Acetoacetate
CAS: 1694-31-1 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1694-31-1
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
1694-31-1
SMILES
CC(=O)CC(=O)OC(C)(C)C
InChI Key
JKUYRAMKJLMYLO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
Names and Synonyms
- Tert-Butyl Acetoacetate Common Name
- Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester Synonym
- Acetoacetic acid, tert-butyl ester Synonym
- tert-Butyl acetoacetate Synonym
- tert-Butyl 3-oxobutyrate Synonym
- 1,1-Dimethylethyl acetoacetate Synonym
- tert-Butyl 3-oxobutanoate Synonym
- tert-Butyl acetylacetonate Synonym
- 3-Oxobutanoic acid 1,1-dimethylethyl ester Synonym
- NSC 42869 Synonym
- 3-Oxobutyric acid tert-butyl ester Synonym
- tert-Butyl acetylacetate Synonym
- Lonza TBAA 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 | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9698 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C)(C)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKUYRAMKJLMYLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | tert-Butyl acetoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.3072 | RDKit |
| Molar Refractivity | 41.14300000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
| Boiling Point | 71.5 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
