mono-n-butyl ester - ≥98% , CAS No.131-70-4

CAS: 131-70-4 Cat. No.: M123423 Peso molecular: 222.24 Número EC: 205-036-2

GRADE & PURITY ≥98%

Synonyms

PHTHALIC ACID, BUTYL ESTER | 1,2-Benzenedicarboxylicacid,1-butyl ester | 2-(Butoxycarbonyl)benzoic acid | P1132 | ZI46LWZ45G | 1,2-Benzenedicarboxylic acid, 1-butyl ester | FT-0672456 | NSC8479 | NSC-8479 | 1,2-Benzenedicarboxylic Acid 1-Butyl Ester | BRN

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

PHTHALIC ACID, BUTYL ESTER | 1, 2-Benzenedicarboxylicacid, 1-butyl ester | 2-(Butoxycarbonyl)benzoic acid | P1132 | ZI46LWZ45G | 1, 2-Benzenedicarboxylic acid, 1-butyl ester | FT-0672456 | NSC8479 | NSC-8479 | 1, 2-Benzenedicarboxylic Acid 1-Butyl Ester | BRN

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504751705
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751705
• Sonrisas canónicas: CCCCOC(=O)C1=CC=CC=C1C(=O)O
• IUPAC Name: 2-butoxycarbonylbenzoic acid
• InChIKey: YZBOVSFWWNVKRJ-UHFFFAOYSA-N
• INCHI: 1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
• Isómeros SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)O
• WGK Alemania: 3
• Peso molecular: 222.24
• Reaxy-Rn: 2051402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051402&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (no humanos)

Vero (26788 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 73°C
• Peso molecular: 222.240 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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

Referencias

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