3-Butynoic acid - ≥95% , CAS No.2345-51-9

CAS: 2345-51-9 Cat. No.: B168856 Fórmula: C₄H₄O₂ Peso molecular: 84.07 Número EC: 607-235-3

GRADE & PURITY ≥95%

Synonyms

CHEBI:1461 | CH.equiv.CCH2COOH | EN300-97486 | AB11673 | FT-0692094 | 3-Butynoate | DTXSID50178001 | F14007 | ZFA99027 | C06144 | but-3-ynoic acid | CH#CCH2COOH | AMY19285 | 3-Butynoic acid | But-3-insaeure | AC-30551 | BBL034617 | Michler`s ketone | Z295

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Some of the applications of 3-butynoic acid are: · Synthesis of functionalized γ-butyrolactones and tetrahydrofurans via Conia-ene cyclizations. · Synthesis of allenoates for [2+2] cycloadditions with alkenes. · Phosphine-catalyzed synthesis of highly functionalized coumarins. · Synthesis of various useful organotin reagents via radical hydrostannation of 3-butynoic acid.

Specifications

Sinónimos

CHEBI:1461 | CH.equiv.CCH2COOH | EN300-97486 | AB11673 | FT-0692094 | 3-Butynoate | DTXSID50178001 | F14007 | ZFA99027 | C06144 | but-3-ynoic acid | CH#CCH2COOH | AMY19285 | 3-Butynoic acid | But-3-insaeure | AC-30551 | BBL034617 | Michler`s ketone | Z295

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504757125

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757125

Sonrisas canónicas

C#CCC(=O)O

IUPAC Name

but-3-ynoic acid

InChIKey

KKAHGSQLSTUDAV-UHFFFAOYSA-N

INCHI

1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)

Isómeros SMILES

C#CCC(=O)O

WGK Alemania

3

Peso molecular

84.07

Reaxy-Rn

1739296

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739296&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Unsaturated fatty acid - Straight chain fatty acid - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: terminal acetylenic compound - monocarboxylic acid

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

Propiedades químicas y físicas

• Sensibilidad: Light & Air & Heat sensitive
• Punto de fusión (°C): 83 °C
• Peso molecular: 84.070 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 84.0211 Da
• Monoisotopic Mass: 84.0211 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 95.400
• 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

Preguntas frecuentes

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 ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 2345-51-9, the molecular formula is C4H4O2, and the molecular weight is 84.07 g/mol. InChIKey KKAHGSQLSTUDAV-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.