2-Propynoic acid， 1-methylethyl ester - ≥98% , CAS No.96088-62-9

CAS: 96088-62-9 Cat. No.: P768308 Summenformel: C₆H₈O₂ Molekulargewicht: 112.13 EG-Nummer: 852-471-4 PubChem CID: 15626755

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

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

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)OC(=O)C#C
• IUPAC Name: propan-2-yl prop-2-ynoate
• InChIKey: OXXHZTDBNXEEFU-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-4-6(7)8-5(2)3/h1,5H,2-3H3
• Isomere SMILES: CC(C)OC(=O)C#C
• PubChem CID: 15626755
• Molekulargewicht: 112.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Ebene5 Carboxylic acid esters
          • Ebene6 Alpha,beta-unsaturated carboxylic esters
            • Ebene7 Ynoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Ynoate esters
• Alternative Parents: Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ynoate ester - Acetylide - 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 ynoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C#CC(=O)OR2 (R2= organyl compound) in which the ester C=O function is conjugated to a C#C double bond at the alpha,beta position.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 112.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 127.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. 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 96088-62-9, the molecular formula is C6H8O2, and the molecular weight is 112.13 g/mol. InChIKey OXXHZTDBNXEEFU-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.