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

CAS: 151864-81-2 Cat. No.: E587372 Summenformel: C₁₂H₁₄O₃ Molekulargewicht: 206.24 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

508809237

Kanonisches Lächeln

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

Isomere SMILES

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

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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