Dimethyl 2-phenylbutanedioate - ≥96% , CAS No.15463-92-0

CAS: 15463-92-0 Cat. No.: D1351171 Summenformel: C₁₂H₁₄O₄ Molekulargewicht: 222.24 PubChem CID: 582943

QUALITÄT & REINHEIT ≥96%

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Kanonisches Lächeln

COC(=O)CC(C1=CC=CC=C1)C(=O)OC

IUPAC Name

dimethyl 2-phenylbutanedioate

InChIKey

CGVIBFZHFCVINR-UHFFFAOYSA-N

INCHI

1S/C12H14O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3

Isomere SMILES

COC(=O)CC(C1=CC=CC=C1)C(=O)OC

PubChem CID

582943

Molekulargewicht

222.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid methyl ester - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl 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

• Molekulargewicht: 222.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 243.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1