Diethyl Benzoylmalonate - ≥97% , CAS No.1087-97-4

CAS: 1087-97-4 Cat. No.: D155887 Summenformel: C₁₄H₁₆O₅ Molekulargewicht: 264.28

GRADE & PURITY ≥97%

Synonyms

Diethyl benzoylmalonate | Diethyl2-benzoylmalonate | SCHEMBL2098734 | A801926 | diethyl 2-(phenylcarbonyl)propanedioate | MFCD00059381 | 11K-351S | AKOS005069453 | Propanedioic acid, benzoyl-, diethyl ester | DTXSID50341016 | RIQBATDJIKIMBM-UHFFFAOYSA-N |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

Diethyl benzoylmalonate | Diethyl2-benzoylmalonate | SCHEMBL2098734 | A801926 | diethyl 2-(phenylcarbonyl)propanedioate | MFCD00059381 | 11K-351S | AKOS005069453 | Propanedioic acid, benzoyl-, diethyl ester | DTXSID50341016 | RIQBATDJIKIMBM-UHFFFAOYSA-N |

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)OCC

IUPAC Name

diethyl 2-benzoylpropanedioate

InChIKey

RIQBATDJIKIMBM-UHFFFAOYSA-N

INCHI

1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

Isomere SMILES

CCOC(=O)C(C(=O)C1=CC=CC=C1)C(=O)OCC

Molekulargewicht

264.28

Reaxy-Rn

2700659

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2700659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-keto acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Keto acid - 1,3-dicarbonyl compound - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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: 1.5
• Flammpunkt (°C): 142 °C
• Siedepunkt (°C): 195°C/14mmHg(lit.)
• Molekulargewicht: 264.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 264.1 Da
• Monoisotopic Mass: 264.1 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• 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