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

CAS: 592-84-7 Cat. No.: B109261 Summenformel: C₅H₁₀O₂ Molekulargewicht: 102.13 Beilstein Registry Number: 1742108 EG-Nummer: 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

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Specifications

Synonyme

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,

Spezifikationen & Reinheit

Standard for GC

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Standard for GC

Namen und Kennungen

• Pubchem Sid: 528773577
• Kanonisches Lächeln: CCCCOC=O
• IUPAC Name: butyl formate
• InChIKey: NMJJFJNHVMGPGM-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
• Isomere SMILES: CCCCOC=O
• WGK Deutschland: 1
• RTECS: LQ5500000
• UN-Nummer: 1128
• Verpackungsgruppe: II
• Molekulargewicht: 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
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water, miscible with benzene, acetone, and petroleum ether.
• Brechungsindex: 1.39
• Flammpunkt (°F): 57.2 °F
• Flammpunkt (°C): 18℃
• Siedepunkt (°C): 105-107 ℃
• Schmelzpunkt (°C): -92℃
• Molekulargewicht: 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

Referenzen

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]