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

CAS: 151864-81-2 Cat. No.: E587372 Formula: C₁₂H₁₄O₃ Peso molecolare: 206.24 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 508809237
• Sorrisi canonici: 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
• Isomeri SMILES: CCOC(=O)C1=CC=C(C=C1)CCC=O
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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