Chemische Enzyklopädie / Pharmaceutical Intermediates / Organic Intermediate / Pharmaceutical

Acetessigs?ure-benzylester

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

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Namen und Bezeichner
Eigenschaften
SDB-Informationen
NMR Spektrum
Computerchemische Daten
Realisierte Produktinformationen

1. Namen und Bezeichner

1.1 Produktname: Acetessigs?ure-benzylester

1.2 Synonyme: Benzyl-acetoacetat

1.3 CAS No.: 5396-89-4

1.4 CID: 142266

1.5 EINECS: 226-416-4

1.6 Summenformel: CH3COCH2COOCH2C6H5

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 Kanonisch SMILES: CC(=O)CC(=O)OCC1=CC=CC=C1

1.10 Isomere SMILES: CC(=O)CC(=O)OCC1=CC=CC=C1

2. Eigenschaften

2.1 Löslich: 微溶 (2.7 g/L) (25 oC),

2.2 pKa: 10.60±0.46(Predicted)

3. SDB-Informationen

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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4. NMR Spektrum

Mass spectrum (electron ionization)

5. Synthetischer Weg.

5396-89-4Total: 18 Synthetischer Weg.

79-20-9 162 Lieferanten

5396-89-4 38 Lieferanten

140-11-4 293 Lieferanten

5396-89-4 38 Lieferanten

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6. Vorläufer und Produkt

Vorläufer:

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

Produkt:

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

7. Computerchemische Daten

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==