Butyl formate - Standard for GC , CAS No.592-84-7

CAS: 592-84-7 Cat. No.: B109261 Fórmula: C₅H₁₀O₂ Peso molecular: 102.13 Beilstein Registry Number: 1742108 Número EC: 209-772-5

GRADE & PURITY Standard for GC

Synonyms

n-Butyl methanoate | UNII-0Y9MZ7VM9P | F0051 | UN1128 | Q734815 | WLN: VHO4 | DTXSID2060468 | n-Butyl formate [UN1128] [Flammable liquid] | C21713 | AI3-25265 | NSC6969 | NSC-6969 | Butylester kyseliny mravenci | InChI=1/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

n-Butyl methanoate | UNII-0Y9MZ7VM9P | F0051 | UN1128 | Q734815 | WLN: VHO4 | DTXSID2060468 | n-Butyl formate [UN1128] [Flammable liquid] | C21713 | AI3-25265 | NSC6969 | NSC-6969 | Butylester kyseliny mravenci | InChI=1/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,

Especificaciones y pureza

Standard for GC

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

Standard for GC

Nombres e identificadores

• Pubchem Sid: 528773577
• Sonrisas canónicas: CCCCOC=O
• IUPAC Name: butyl formate
• InChIKey: NMJJFJNHVMGPGM-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
• Isómeros SMILES: CCCCOC=O
• WGK Alemania: 1
• RTECS: LQ5500000
• Número ONU: 1128
• Grupo de embalaje: II
• Peso molecular: 102.13
• Beilstein: 1742108
• Reaxy-Rn: 1742108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742108&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water, miscible with benzene, acetone, and petroleum ether.
• Índice de refracción: 1.39
• Punto de inflamación (°F): 57.2 °F
• Punto de inflamación (°C): 18℃
• Punto de ebullición (°C): 105-107 ℃
• Punto de fusión (°C): -92℃
• Peso molecular: 102.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 43.300
• 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

1. Jun Gao, Hong Li, Dongmei Xu, Lianzheng Zhang, Liwen Zhao, Chunlu Li.  (2016)  Isobaric Vapor–Liquid Equilibrium for Binary Systems of Thioglycolic Acid with Water, Butyl Acetate, Butyl Formate, and Isobutyl Acetate at 101.3 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.6b00686]