Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Agrochemicals & Pesticides

Isobutyl acetoacetate

CAS：7779-75-1
MW:158.19496
MF：C8H14O3

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. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

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: 231-937-5

1.6 Molecular Formula: C8H14O3

1.7 Inchi: InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

1.8 InChkey: 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 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 Description

Isobutyl acetoacetate has a sweet, winy, brandy-like odor and a sweet and slightly fruity flavor. Clear liquid

colourless liquid; fruity taste; sweet, fruity odour of brandy

2-Methylpropyl 3-oxobutanoate is an oxo carboxylic acid.

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3.2 Methods of Manufacturing: It is obtained by heating isobutyl acetate in the presence of sodium isobutyrate.

3.3 Usage: Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet

4. 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

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

7779-75-1Total: 10 Synthesis Route

123-86-4 549 Suppliers

7779-75-1 34 Suppliers

78-83-1 230 Suppliers

105-45-3 245 Suppliers

7779-75-1 34 Suppliers

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7. Precursor and Product

precursor:

13259-29-5

75-36-5

5394-63-8

85920-63-4

141-97-9

110-19-0

123-86-4

2343-88-6

78-83-1

105-45-3

57654-60-1

product:

95549-58-9

50639-30-0

591-60-6

110544-72-4

27944-79-2

106064-33-9

89080-63-7

61312-59-2

110-19-0

115-11-7

5396-89-4

8. Computed Properties

Molecular Weight：158.19496g/mol
Molecular Formula：C₈H₁₄O₃
Compound Is Canonicalized：True
XLogP3-AA：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==

9.Other Information

Manufacturing Info: Butanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE

Use Classification: Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

10. Toltal 31 Suppliers View more

Amitychem Corporation

^1YR

Tel: Update Time:2023/06/28

inquire

Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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Career Henan Chemical Co

Tel: Update Time:2019/05/21

inquire

Hangzhou J&H Chemical Co., Ltd.

Tel: Update Time:2019/02/25

inquire

Shanghai Forever Synthesis Co.,Ltd.

Tel: Update Time:2019/06/12

inquire

11. Realated Product Infomation