Isobutyl acetoacetate
- Iupac Name：2-methylpropyl 3-oxobutanoate
- CAS No.: 7779-75-1
- Molecular Weight：158.19496
- Modify Date.: 2022-11-29 04:07
- Introduction: Isobutyl acetoacetate has a sweet, winey, brandy-like odor and asweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
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1. Names and Identifiers
- 1.1 Name
- Isobutyl acetoacetate
- 1.2 Synonyms
2-methylpropyl 3-oxobutanoate Butanoic acid, 3-oxo-, 2-methylpropyl ester EINECS 231-937-5 Isobutyl 3-oxobutanoate MFCD00059349
- 1.3 CAS No.
- 7779-75-1
- 1.4 CID
- 522677
- 1.5 EINECS(EC#)
- 231-937-5
- 1.6 Molecular Formula
- C8H14O3 (isomer)
- 1.7 Inchi
- InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
- 1.8 InChIkey
- ZYXNLVMBIHVDRH-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)COC(=O)CC(=O)C
- 1.10 Isomers Smiles
- CC(C)COC(=O)CC(=O)C
2. Properties
- 2.1 Density
- 0.98
- 2.1 Melting point
- 177-179 °C @ Solvent: Diethyl ether
- 2.1 Boiling point
- 100 oC (22 mmHg)
- 2.1 Refractive index
- 1.424
- 2.1 Flash Point
- 78.3 °C
- 2.1 Precise Quality
- 158.09400
- 2.1 PSA
- 43.37000
- 2.1 logP
- 1.16470
- 2.1 Appearance
- clear
- 2.2 Chemical Properties
- Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor.
- 2.3 Color/Form
- clear
- 2.4 pKa
- 10?+-.0.46(Predicted)
- 2.5 Water Solubility
- insoluble in water; soluble in alcohol and oil
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- It is obtained by heating isobutyl acetate in the presence of sodium isobutyrate.
- 3.2 Usage
- Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
4. Safety and Handling
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
7779-75-1Total: 10 Synthesis Route
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Literatures:
Leonardi, Amedeo; Motta, Gianni; Pennini, Renzo; Testa, Rodolfo; Sironi, Giorgio; Catto, Alberto; Cerri, Alberto; Zappa, Marco; Bianchi, Giorgio; Nardi, Dante
European Journal of Medicinal Chemistry, 1998 , vol. 33, # 5 p. 399 - 420
Yield: ~82%
|
9. Other Information
- 9.0 Manufacturing Info
- Butanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE
- 9.1 Use Classification
- Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
10. Computational chemical data
- Molecular Weight: 158.19496g/mol
- Molecular Formula: C8H14O3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 158.094294304
- Monoisotopic Mass: 158.094294304
- Complexity: 149
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 43.4
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAACAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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12. Realated Product Infomation
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