4-Pentynoic Acid Methyl Ester - ≥95% , CAS No.21565-82-2

CAS: 21565-82-2 Cat. No.: P331732 Fórmula: C₆H₈O₂ Peso molecular: 112.13 Número EC: 840-502-4 PubChem CID: 543061

GRADE & PURITY ≥95%

Synonyms

MFCD12025043 | AKOS017343522 | MS-20481 | SCHEMBL363440 | methyl pent-4-ynoate | pent-4-ynoic acid methyl ester | 4-pentynoic acid methyl ester | FT-0704448 | EN300-1716628 | SY057491 | AT21755 | 4-Pentynoic acid, methyl ester | methylpent-4-ynoate | A846

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

MFCD12025043 | AKOS017343522 | MS-20481 | SCHEMBL363440 | methyl pent-4-ynoate | pent-4-ynoic acid methyl ester | 4-pentynoic acid methyl ester | FT-0704448 | EN300-1716628 | SY057491 | AT21755 | 4-Pentynoic acid, methyl ester | methylpent-4-ynoate | A846

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

508809381

Sonrisas canónicas

COC(=O)CCC#C

IUPAC Name

methyl pent-4-ynoate

InChIKey

WCSNOLUUFIWIHY-UHFFFAOYSA-N

INCHI

1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3

Isómeros SMILES

COC(=O)CCC#C

PubChem CID

543061

Peso molecular

112.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl 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

Propiedades químicas y físicas

• Peso molecular: 112.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 118.000
• 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