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

CAS: 592-84-7 Cat. No.: B109261 Formule: C₅H₁₀O₂ Poids moléculaire: 102.13 Beilstein Registry Number: 1742108 Numéro CE: 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

Synonymes

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,

Spécifications et pureté

Standard for GC

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Standard for GC

Noms et identifiants

• Pubchem Sid: 528773577
• Sourires canoniques: CCCCOC=O
• IUPAC Name: butyl formate
• InChIKey: NMJJFJNHVMGPGM-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
• Isomères SMILES: CCCCOC=O
• WGK Allemagne: 1
• RTECS: LQ5500000
• Numéro ONU: 1128
• Groupe d'emballage: II
• Poids moléculaire: 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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water, miscible with benzene, acetone, and petroleum ether.
• Indice de réfraction: 1.39
• Point d'éclair (°F): 57.2 °F
• Point d'éclair (°C): 18℃
• Point d'ébullition (°C): 105-107 ℃
• Point de fusion (°C): -92℃
• Poids moléculaire: 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

Références

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]