Methyl Angelate - ≥97%(GC) , CAS No.5953-76-4

CAS: 5953-76-4 Cat. No.: M158239 Fórmula: C₆H₁₀O₂ Peso molecular: 114.14 Número CE: 227-718-9

GRADE & PURITY ≥97%(GC)

Synonyms

Methyl trans-2-methylcrotonate | 2-Butenoic acid, 2-methyl-, methyl ester, (E)- | EINECS 200-900-5 | NSC 55277 | (Z)-2-Methyl-but-2-enoic acid methyl ester | ANGELICACIDMETHYLESTER | SCHEMBL432847 | Avertine | methyl (Z)-2-methylbut-2-enoate | Methyl tran

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Methyl trans-2-methylcrotonate | 2-Butenoic acid, 2-methyl-, methyl ester, (E)- | EINECS 200-900-5 | NSC 55277 | (Z)-2-Methyl-but-2-enoic acid methyl ester | ANGELICACIDMETHYLESTER | SCHEMBL432847 | Avertine | methyl (Z)-2-methylbut-2-enoate | Methyl tran

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%(GC)

Nomes e identificadores

Sorrisos canónicos

CC=C(C)C(=O)OC

IUPAC Name

methyl (Z)-2-methylbut-2-enoate

InChIKey

YYJWBYNQJLBIGS-PLNGDYQASA-N

INCHI

1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-

SMILES isoméricas

C/C=C(/C)\C(=O)OC

Peso molecular

114.14

Reaxy-Rn

1741597

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741597&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Sensibilidade: Heat Sensitive
• Índice de refração: 1.43
• Ponto de inflamação (°C): 35 °C
• Ponto de ebulição (°C): 130°C(lit.)
• Peso molecular: 114.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 114.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

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 5953-76-4, the molecular formula is C6H10O2, and the molecular weight is 114.14 g/mol. InChIKey YYJWBYNQJLBIGS-PLNGDYQASA-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.