Benzyl acetoacetate - ≥97% , CAS No.5396-89-4

CAS: 5396-89-4 Cat. No.: B471282 Summenformel: C₁₁H₁₂O₃ Molekulargewicht: 192.21 Beilstein Registry Number: 2049620 EG-Nummer: 226-416-4

GRADE & PURITY ≥97%

Synonyms

DTXCID601597 | AM20040668 | Benzyl acetoacetate, Lonza quality, >=96.0% (GC) | SY015679 | 3-Oxobutanoic Acid Benzyl Ester; 3-Oxobutanoic Acid Phenylmethyl Este;Benzyl 3-Oxobutanoate; Benzyl 3-Oxobutyrate | AS-47647 | EINECS 226-416-4 | AKOS000119530 | Z10

Storage

Room temperature

Specifications

Synonyme

DTXCID601597 | AM20040668 | Benzyl acetoacetate, Lonza quality, >=96.0% (GC) | SY015679 | 3-Oxobutanoic Acid Benzyl Ester; 3-Oxobutanoic Acid Phenylmethyl Este;Benzyl 3-Oxobutanoate; Benzyl 3-Oxobutyrate | AS-47647 | EINECS 226-416-4 | AKOS000119530 | Z10

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504757242

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757242

Kanonisches Lächeln

CC(=O)CC(=O)OCC1=CC=CC=C1

IUPAC Name

benzyl 3-oxobutanoate

InChIKey

WOFAGNLBCJWEOE-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

CC(=O)CC(=O)OCC1=CC=CC=C1

WGK Deutschland

1

Molekulargewicht

192.21

Beilstein

2049620

Reaxy-Rn

2049615

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049615&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fatty acid esters Beta-keto acids and derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.5080-1.5130
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Siedepunkt (°C): 163 °C/15.8 mmHg
• Molekulargewicht: 192.210 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5396-89-4, the molecular formula is C11H12O3, and the molecular weight is 192.21 g/mol. InChIKey WOFAGNLBCJWEOE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.