Butyl formate - ≥95% , CAS No.592-84-7

CAS: 592-84-7 Cat. No.: B109260 Formula: C₅H₁₀O₂ Molecular Weight: 102.13 Beilstein Registry Number: 1742108 EC Number: 209-772-5

GRADE & PURITY ≥95%

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

Overview

Absolute rate coefficient for the reaction of Cl atom with butyl formate has been measured by laser photolysis-resonance fluorescence technique.

Specifications

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,

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥95%

Names and Identifiers

Pubchem Sid

488181396

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181396

Canonical Smiles

CCCCOC=O

IUPAC Name

butyl formate

InChIKey

NMJJFJNHVMGPGM-UHFFFAOYSA-N

INCHI

1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

Isomeric SMILES

CCCCOC=O

WGK Germany

1

RTECS

LQ5500000

UN Number

1128

Packing Group

II

Molecular Weight

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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with benzene, acetone, and petroleum ether.
• x_refractive_index: 1.39
• x_flash_point_drop_fahrenheit: 57.2 °F
• x_flash_point_drop_centigrade: 18℃
• x_boil_point_char: 105-107 ℃
• x_melt_point_char: -92℃
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 592-84-7, the molecular formula is C5H10O2, and the molecular weight is 102.13 g/mol. InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.