Methyl crotonate - ≥98% , CAS No.623-43-8

CAS: 623-43-8 Cat. No.: M109486 Fórmula: C₅H₈O₂ Peso molecular: 100.12 Beilstein Registry Number: 1720292 Número EC: 210-793-7

GRADE & PURITY ≥98%

Synonyms

(2E)-2-BUTENOIC ACID METHYL ESTER | EINECS 210-793-7 | MFCD00009287 | (E)-but-2-enoic acid methyl ester | methyl (2E)-but-2-enoate | Methyl 2-butenoate | Methyl (E)-2-butenoate | (E)-2-Butenoic acid methyl ester | Methyl crotonate, (E)- | Q1141622 | Methy

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Descripción general

Methyl crotonate undergoes vinylogous aldol reaction with enolizable aldehydes in the presence of aluminum tris(2,6-di-2-naphthylphenoxide)
Methyl crotonate was used to investigate chemoselectivity in the reaction between methyl crotonate and benzylamine catalyzed by lipase B from Candida antarctica using solvent engineering. It was used as starting reagent during the total synthesis of phytotoxins solanapyrones D(1) and E(2).

Specifications

Sinónimos

(2E)-2-BUTENOIC ACID METHYL ESTER | EINECS 210-793-7 | MFCD00009287 | (E)-but-2-enoic acid methyl ester | methyl (2E)-but-2-enoate | Methyl 2-butenoate | Methyl (E)-2-butenoate | (E)-2-Butenoic acid methyl ester | Methyl crotonate, (E)- | Q1141622 | Methy

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488190876

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190876

Sonrisas canónicas

CC=CC(=O)OC

IUPAC Name

methyl (E)-but-2-enoate

InChIKey

MCVVUJPXSBQTRZ-ONEGZZNKSA-N

INCHI

1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+

Isómeros SMILES

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

WGK Alemania

2

RTECS

GQ5710000

Número ONU

3272

Peso molecular

100.12

Beilstein

1720292

Reaxy-Rn

1720290

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720290&ln=

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 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
• Descripción: 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

Objetivos asociados (humanos)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Aspergillus niger (16508 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mucor mucedo (338 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in alcohol and ether, insoluble in water.
• Sensibilidad: air sensitive
• Índice de refracción: 1.4242
• Punto de inflamación (°F): 30.2 °F
• Punto de inflamación (°C): -1℃
• Punto de ebullición (°C): 120°C
• Peso molecular: 100.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• 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

Preguntas frecuentes

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 room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 623-43-8, the molecular formula is C5H8O2, and the molecular weight is 100.12 g/mol. InChIKey MCVVUJPXSBQTRZ-ONEGZZNKSA-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.