Acrylic Acid Allyl Ester (stabilized with MEHQ) - ≥98%(GC) , CAS No.999-55-3

CAS: 999-55-3 Cat. No.: A151727 Molecular Weight: 112.13 EC Number: 213-662-2

GRADE & PURITY ≥98%(GC)

Synonyms

NSC20945 | NSC-20945 | DTXSID4024438 | Acrylic acid, allyl ester | 2-Propenoic acid, 2-propenyl ester | 705GA5O3US | SCHEMBL19273 | 2-Propenoic acid, 2-propen-1-yl ester | 2-Propenyl ester of 2-propenoic acid | Allyl acrylate (stabilized with MEHQ) | Ally

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NSC20945 | NSC-20945 | DTXSID4024438 | Acrylic acid, allyl ester | 2-Propenoic acid, 2-propenyl ester | 705GA5O3US | SCHEMBL19273 | 2-Propenoic acid, 2-propen-1-yl ester | 2-Propenyl ester of 2-propenoic acid | Allyl acrylate (stabilized with MEHQ) | Ally

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C=CCOC(=O)C=C
• IUPAC Name: prop-2-enyl prop-2-enoate
• InChIKey: QTECDUFMBMSHKR-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
• Isomeric SMILES: C=CCOC(=O)C=C
• UN Number: 2929
• Packing Group: I
• Molecular Weight: 112.13
• Reaxy-Rn: 1743576
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743576&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: 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 - 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Refractive Index: 1.43
• Flash Point(°C): 32 °C
• Boil Point(°C): 122 °C
• Molecular Weight: 112.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 105.000
• 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