3D Mol Similar

BENZYL ACETOACETATE

: Iupac Name：benzyl 3-oxobutanoate; CAS No.: 5396-89-4; Molecular Weight：192.214; Modify Date.: 2022-11-29 07:28; Introduction: Benzyl acetoacetate (AAbenzyl) is chemical intermediate used for the syntheses of different organic chemicals Product Data Sheet View more+

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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(EC#): 226-416-4

1.6 Molecular Formula: C11H12O3 (isomer)

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 InChIkey: 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 Density: 1.115

2.1 Boiling point: 298.3 °C at 760 mmHg

2.1 Refractive index: n20/D 1.512(lit.)

2.1 Flash Point: 120.7 °C

2.1 Precise Quality: 192.07900

2.1 PSA: 43.37000

2.1 logP: 1.70890

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 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

3.2 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

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

4. Safety and Handling

4.1 Safety Statements: 24/25

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P501

4.1 WGK Germany: 1

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

View all

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

5396-89-4Total: 18 Synthesis Route

79-20-9 162 Suppliers

5396-89-4 38 Suppliers

Literatures:
Monatshefte fuer Chemie, , vol. 34, p. 1874
Yield: ~%

140-11-4 293 Suppliers

5396-89-4 38 Suppliers

Literatures:
Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio Tetrahedron Letters, 2001 , vol. 42, # 45 p. 7983 - 7985
Yield: ~76%

100-39-0 140 Suppliers

5396-89-4 38 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 124, # 12 p. 2894 - 2902
Yield: ~%

View all

8. Precursor and Product

precursor:

100-51-6

42490-66-4

5394-63-8

85920-63-4

141-97-9

1694-31-1

5437-45-6

1118-84-9

72594-86-6

1432-43-5

7779-75-1

2343-88-6

140-11-4

60-12-8

2466-76-4

105-45-3

79-20-9

674-82-8

100-39-0

72324-39-1

View all

product :

59040-31-2

505092-89-7

102-16-9

118053-31-9

2703-61-9

68999-91-7

38862-71-4

68999-92-8

66696-93-3

464917-79-1

66584-17-6

89909-50-2

1135-39-3

4344-87-0

915296-81-0

90252-70-3

541-50-4

140-11-4

615-15-6

2386-27-8

87462-14-4

20303-31-5

61312-70-7

87462-15-5

27331-98-2

View all

9. Other Information

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

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

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

10. Computational chemical data

Molecular Weight: 192.214g/mol
Molecular Formula: C₁₁H₁₂O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 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==

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12. Realated Product Infomation

141-97-9 Ethyl acetoacetate

105-45-3 Methyl acetoacetate

542-08-5 Isopropyl acetoacetate

7779-75-1 Isobutyl acetoacetate

3483-11-2 Lithium acetoacetate

541-50-4 Acetoacetic Acid

57582-46-4 cinnamyl acetoacetate

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