5-(3-hidroxifenil)pentanoato de etilo - ≥95% , CAS No.143536-52-1

CAS: 143536-52-1 Cat. No.: E736025 Fórmula: C₁₃H₁₈O₃ Peso molecular: 222.28 PubChem CID: 15197886

GRAU & PUREZA ≥95%

Storage

Armazenar a 2-8°C,Dessecado

Shipped In

Gelo húmido

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C,Dessecado

Enviado em

Gelo húmido

Pureza

≥95%

Propriedades do produto

ALogP

2.9

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)CCCCC1=CC(=CC=C1)O

IUPAC Name

ethyl 5-(3-hydroxyphenyl)pentanoate

InChIKey

MSZNDQUJXKRRGN-UHFFFAOYSA-N

INCHI

1S/C13H18O3/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11/h5,7-8,10,14H,2-4,6,9H2,1H3

SMILES isoméricas

CCOC(=O)CCCCC1=CC(=CC=C1)O

PubChem CID

15197886

Peso molecular

222.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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: 222.280 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.126 Da
• Monoisotopic Mass: 222.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 203.000
• 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