Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Pharmaceutical

BENZYL ACETOACETATE

CAS：5396-89-4
MW:192.214
MF：C11H12O3

Benzyl acetoacetate (AAbenzyl) is chemical intermediate used for the syntheses of different organic chemicals Product Data Sheet

Email Tweet Share

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: BENZYL ACETOACETATE

1.2 Synonyms: 3-Oxobutanoic acid benzyl ester; 3-Oxobutanoic acid phenylmethyl ester; 3-oxo-butanoicaciphenylmethylester; 3-Oxobutyric acid benzyl ester; Acetoacetic Acid Benzyl Ester; Acetoacetic acid, benzyl ester; Benzyl 3-oxobutanoate; Benzyl 3-oxobutyrate; BENZYL ACETOACETATE, WACKER QUALITY; Benzyl acetylacetate; Benzyl3-oxobutanoate; Butanoic acid, 3-oxo-, phenylmethyl ester; Butanoicacid,3-oxo-,phenylmethylester; NSC 4391; Phenylmethyl 3-oxobutanoate;

View all

1.3 CAS No.: 5396-89-4

1.4 CID: 142266

1.5 EINECS: 226-416-4

1.6 Molecular Formula: C11H12O3

1.7 Inchi: InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

1.8 InChkey: WOFAGNLBCJWEOE-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)CC(=O)OCC1=CC=CC=C1

1.10 Isomers Smiles: CC(=O)CC(=O)OCC1=CC=CC=C1

2. Properties

2.1 Solubility: 微溶 (2.7 g/L) (25 oC),

2.2 Appearance: colourless oily liquid with a balsamic, herbaceous, fruity odour

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: yellow viscous liquid

2.5 pKa: 10.60±0.46(Predicted)

2.6 Water Solubility: It is soluble in alkali solutions.

3. Use and Manufacturing

3.1 Description

yellow viscous liquid Benzyl acetoacetate has a sweet, floral, fresh, balsamic, fruity odor similar to that of ethyl acetate.

colourless oily liquid with a balsamic, herbaceous, fruity odour

Benzyl acetoacetate is a carboxylic ester. It derives from a benzyl alcohol.

View all

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 153 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 112 of 153 companies. For more detailed information, please visit ECHA C&L website

Of the 5 notification(s) provided by 41 of 153 companies with hazard statement code(s):

H315 (75.61%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (14.63%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H412 (19.51%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501

View all

3.3 Purification Methods: Fractionate the ester and collect fractions with the expected physical properties. Otherwise add ca 10% by weight of benzyl alcohol and heat in an oil bath (160-170o, open vessel) for 30minutes during which time excess of benzyl alcohol will have distilled off, then fractionate. [Baker et al. J Org Chem 17 77 1952, Beilstein 6 IV 2480.] BENZYL ACETOACETATESupplier

View all

3.4 Usage: Benzyl acetoacetate (AAbenzyl) is chemical intermediate used for the syntheses of different organic chemicals 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

View all

5. NMR Spectrum

Mass spectrum (electron ionization)

6. Synthesis Route

5396-89-4Total: 18 Synthesis Route

79-20-9 162 Suppliers

5396-89-4 38 Suppliers

140-11-4 293 Suppliers

5396-89-4 38 Suppliers

View all

7. Precursor and Product

precursor:

140-11-4

100-51-6

60-12-8

105-45-3

141-97-9

1694-31-1

79-20-9

674-82-8

72594-86-6

100-39-0

7779-75-1

product:

59040-31-2

87462-14-4

1135-39-3

20303-31-5

2703-61-9

27331-98-2

66584-17-6

89909-50-2

68999-92-8

541-50-4

8. Computed Properties

Molecular Weight：192.214g/mol
Molecular Formula：C₁₁H₁₂O₃
Compound Is Canonicalized：True
XLogP3-AA：192.078644241
Monoisotopic Mass：192.078644241
Complexity：205
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：14
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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyCIAABACIAqDSCAACAAAgAAAIiAEACIgIJjaIMRiCMAAk4AEIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

9.Other Information

Usage: Benzyl acetoacetate is used as a Pharmaceutical and fine chemical intermediate.

Manufacturing Info: Butanoic acid, 3-oxo-, phenylmethyl ester: ACTIVE

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

10. Toltal 30 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

inquire

Zhangjiagang Free Trade Zone Megawide Chemical Technology Co., Ltd.

^1YR

Tel: Update Time:2024/07/31

inquire

Hangzhou Utanpharma biology co,.Ltd

^1YR

Tel: Update Time:2024/11/13

inquire

Finetech Industry limited.

Tel: Update Time:2018/11/21

inquire

11. Realated Product Infomation