Isopropenyl acetate - ≥99% , CAS No.108-22-5

CAS: 108-22-5 Cat. No.: I108612 Molecular Weight: 100.12 Beilstein Registry Number: 1280347 EC Number: 203-562-7

GRADE & PURITY ≥99%

Synonyms

HSDB 5383 | InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H | Isopropenyl acetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC) | UN2403 | CHEBI:173340 | J-521561 | ACETONE-ENOL ACETATE | Tox21_303350 | 1-Methylvinyl acetate | ACETIC ACID,ISOPR

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Isopropenyl acetate forms copolyperoxides of different compositions with indene by the free radical-initiated oxidative copolymerization

Specifications

Synonyms

HSDB 5383 | InChI=1/C5H8O2/c1-4(2)7-5(3)6/h1H2, 2-3H | Isopropenyl acetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC) | UN2403 | CHEBI:173340 | J-521561 | ACETONE-ENOL ACETATE | Tox21_303350 | 1-Methylvinyl acetate | ACETIC ACID, ISOPR

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=C)OC(=O)C
• IUPAC Name: prop-1-en-2-yl acetate
• InChIKey: HETCEOQFVDFGSY-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
• Isomeric SMILES: CC(=C)OC(=O)C
• WGK Germany: 1
• RTECS: UD4200000
• UN Number: 2403
• Packing Group: II
• Molecular Weight: 100.12
• Beilstein: 1280347
• Reaxy-Rn: 1280347
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1280347&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Enol esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Enol esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enol 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 enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is miscible with alcohols, ethers, ketones, etc.
• Sensitivity: Moisture & heat sensitive
• Refractive Index: 1.4001
• Flash Point(°F): 66.2 °F
• Flash Point(°C): 19℃
• Boil Point(°C): 97°C
• Melt Point(°C): -73°C
• Molecular Weight: 100.120 g/mol
• XLogP3: 1.000
• 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: 94.300
• 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. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]