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

CAS: 2345-51-9 Cat. No.: B168856 Summenformel: C₄H₄O₂ Molekulargewicht: 84.07 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

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

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 504757125
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757125
• Kanonisches Lächeln: 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)
• Isomere SMILES: C#CCC(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 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
    • Klasse Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light & Air & Heat sensitive
• Schmelzpunkt (°C): 83 °C
• Molekulargewicht: 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

Häufig gestellte Fragen

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.