mono-n-butyl ester - analytical standard, Moligand™ , CAS No.131-70-4

CAS: 131-70-4 Cat. No.: M117239 Summenformel: C₁₂H₁₄O₄ Molekulargewicht: 222.24 EG-Nummer: 205-036-2

GRADE & PURITY Analytical standard, Moligand™

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

Synonyme

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

Spezifikationen & Reinheit

analytical standard, Moligand™

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Note

Analytischer Standard, Moligand™

Namen und Kennungen

Pubchem Sid

508816709

Kanonisches Lächeln

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)

Isomere SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)O

WGK Deutschland

3

Molekulargewicht

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
    • 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: 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
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 73°C
• Molekulargewicht: 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