Diethyl Phenylmalonate - ≥97%(GC) , CAS No.83-13-6

CAS: 83-13-6 Cat. No.: D155872 Formule: C₁₃H₁₆O₄ Poids moléculaire: 236.27 Beilstein Registry Number: 614465 Numéro CE: 201-456-5

GRADE & PURITY ≥97%(GC)

Synonyms

Ethyl phenylmalonate | AC-19988 | Diethyl 2-phenylmalonate | FT-0624800 | 2-Phenyl-malonic acid diethyl ester | CBMicro_047868 | InChI=1/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H | 2-phenyl-propanedioic acid diethyl ester

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Diethyl phenylmalonate was partially hydrolysed to the corresponding chiral monoester by various immobilized preparations of lipase from Thermomyces lanuginosa.

Specifications

Synonymes

Ethyl phenylmalonate | AC-19988 | Diethyl 2-phenylmalonate | FT-0624800 | 2-Phenyl-malonic acid diethyl ester | CBMicro_047868 | InChI=1/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H | 2-phenyl-propanedioic acid diethyl ester

Spécifications et pureté

≥97%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(GC)

Noms et identifiants

• Pubchem Sid: 504754075
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754075
• Sourires canoniques: CCOC(=O)C(C1=CC=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-phenylpropanedioate
• InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
• INCHI: 1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
• Isomères SMILES: CCOC(=O)C(C1=CC=CC=C1)C(=O)OCC
• WGK Allemagne: 3
• Poids moléculaire: 236.27
• Beilstein: 614465
• Reaxy-Rn: 614465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=614465&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.491
• Point d'éclair (°F): 248°F
• Point d'éclair (°C): 120℃
• Point d'ébullition (°C): 170-172 °C/14 mmHg
• Point de fusion (°C): 16°C
• Poids moléculaire: 236.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 236.105 Da
• Monoisotopic Mass: 236.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 83-13-6, the molecular formula is C13H16O4, and the molecular weight is 236.27 g/mol. InChIKey FGYDHYCFHBSNPE-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.