Allyl acetate - ≥99% , CAS No.591-87-7

CAS: 591-87-7 Cat. No.: A107305 Molecular Weight: 100.12 Beilstein Registry Number: 1742050 EC Number: 209-734-8

GRADE & PURITY ≥99%

Synonyms

UN2333 | Allyl acetate | NCGC00257889-01 | prop-2-enyl acetate | UN 2333 | UNII-E4U5E5990I | 2-Propenyl ethanoate | DTXCID904437 | AllOAc | FT-0627460 | ALLYL ACETATE [MI] | HSDB 2697 | WLN: 1VO2U1 | A832199 | Acetic Acid Allyl Ester | NSC7612 | NSC-7612

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Overview

It is readily soluble in alcohols and ethers, soluble in acetone, and slightly soluble in water. It serves as an intermediate in glycerol production and is used in organic synthesis.

Specifications

Synonyms

UN2333 | Allyl acetate | NCGC00257889-01 | prop-2-enyl acetate | UN 2333 | UNII-E4U5E5990I | 2-Propenyl ethanoate | DTXCID904437 | AllOAc | FT-0627460 | ALLYL ACETATE [MI] | HSDB 2697 | WLN: 1VO2U1 | A832199 | Acetic Acid Allyl Ester | NSC7612 | NSC-7612

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504752165
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752165
• Canonical Smiles: CC(=O)OCC=C
• IUPAC Name: prop-2-enyl acetate
• InChIKey: FWZUNOYOVVKUNF-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
• Isomeric SMILES: CC(=O)OCC=C
• WGK Germany: 3
• RTECS: AF1750000
• UN Number: 2333
• Packing Group: II
• Molecular Weight: 100.12
• Beilstein: 1742050
• Reaxy-Rn: 1742050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1742050&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with ethanol, ether, etc.
• Sensitivity: Air & Heat Sensitive
• Refractive Index: 1.404
• Flash Point(°F): 51.8 °F
• Flash Point(°C): 11 °C
• Boil Point(°C): 103.5°C
• Melt Point(°C): -96 °C
• Molecular Weight: 100.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 76.100
• 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

References

1. Xinxin Li, Qingshan Zhao, Xiang Feng, Lei Pan, Zhuangzhuang Wu, Xiaocui Wu, Tianwen Ma, Jialiang Liu, Yuanyuan Pan, Yan Song, Mingbo Wu.  (2019)  Pyridinic Nitrogen-Doped Graphene Nanoshells Boost the Catalytic Efficiency of Palladium Nanoparticles for the N-Allylation Reaction.  ChemSusChem,  12  (4): (858-865).  [PMID:30600929] [10.1002/cssc.201802532]