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

CAS: 623-43-8 Cat. No.: M109486 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

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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

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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)

Explore this target

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

Referencias

1. Liwen Fu, Wei Li, Zuchao Pan, Zheyi Zhang, Fen Jiao, Wenqing Qin.  (2023)  Synthesis of modified polystyrene nanoparticles and their application in fine cassiterite flotation.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2023.132608]

2. Shuo Liu, Hongli Chao, Meishan Guo, Ruifang Wang, Dongyu Gu, Yi Wang, Dajun He, Yi Yang.  (2025)  Biomimetic construction of multi-enzyme reactor through artificial antibody-antigen-directed immobilization for cascade catalytic conversion of cellulose to gluconic acid.  FOOD CHEMISTRY,      [PMID:39933388] [10.1016/j.foodchem.2025.143262]