Methyl acrylate - Standard for GC, ≥99.5%(GC) , CAS No.96-33-3

CAS: 96-33-3 Cat. No.: M100029 Formula: C₄H₆O₂ Molecular Weight: 86.09 Beilstein Registry Number: 605396 EC Number: 202-500-6

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

A0145 | Acrylate de methyle [French] | Methylacrylaat [Dutch] | METHYL ACRYLATE (IARC) | F0001-2293 | Metilacrilato [Italian] | 2-propenoic acid methyl ester | Methyl acrylate, 99%, contains <=100 ppm monomethyl ether hydroquinone as inhibitor | Methylacr

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

A0145 | Acrylate de methyle [French] | Methylacrylaat [Dutch] | METHYL ACRYLATE (IARC) | F0001-2293 | Metilacrilato [Italian] | 2-propenoic acid methyl ester | Methyl acrylate, 99%, contains <=100 ppm monomethyl ether hydroquinone as inhibitor | Methylacr

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

508811693

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811693

Canonical Smiles

COC(=O)C=C

IUPAC Name

methyl prop-2-enoate

InChIKey

BAPJBEWLBFYGME-UHFFFAOYSA-N

INCHI

1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3

Isomeric SMILES

COC(=O)C=C

WGK Germany

2

RTECS

AT2800000

UN Number

1919

Packing Group

II

Molecular Weight

86.09

Beilstein

605396

Reaxy-Rn

605396

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605396&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Acrylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acrylic acid esters
• Alternative Parents: Methyl esters Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
• External Descriptors: enoate ester

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

Associated Targets(Human)

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

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

Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Candida albicans (78123 Activities)

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Mucor mucedo (338 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Refractive Index: 1.401
• Flash Point(°F): 26.6 °F
• Flash Point(°C): -3℃
• Boil Point(°C): 80°C
• Melt Point(°C): -75°C
• Molecular Weight: 86.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 86.0368 Da
• Monoisotopic Mass: 86.0368 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 65.900
• 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