Ethyl 4-(3-oxopropyl)benzoate - ≥95% , CAS No.151864-81-2

CAS: 151864-81-2 Cat. No.: E587372 Fórmula: C₁₂H₁₄O₃ Peso molecular: 206.24 Número CE: 672-428-1

GRADE & PURITY ≥95%

Synonyms

4-(3-oxopropyl)benzoic acid ethyl ester | 4-(3-oxo-propyl)-benzoic acid ethyl ester | 3-(4-ethoxycarbonylphenyl)-1-propanal | A3341 | benzoic acid, 4-(3-oxopropyl)-, ethyl ester | SCHEMBL1714040 | 4-carboethoxyphenyl propanal | SY101268 | 3-(4-Carboxyphen

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4-(3-oxopropyl)benzoic acid ethyl ester | 4-(3-oxo-propyl)-benzoic acid ethyl ester | 3-(4-ethoxycarbonylphenyl)-1-propanal | A3341 | benzoic acid, 4-(3-oxopropyl)-, ethyl ester | SCHEMBL1714040 | 4-carboethoxyphenyl propanal | SY101268 | 3-(4-Carboxyphen

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

508809237

Sorrisos canónicos

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

IUPAC Name

ethyl 4-(3-oxopropyl)benzoate

InChIKey

XDGGHWSPLSWRIX-UHFFFAOYSA-N

INCHI

1S/C12H14O3/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-9H,2-4H2,1H3

SMILES isoméricas

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

Peso molecular

206.24

Reaxy-Rn

7424775

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7424775&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Alpha-hydrogen aldehydes Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Alpha-hydrogen aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propriedades químicas e físicas

• Peso molecular: 206.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• 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