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

CAS: 108-22-5 Cat. No.: I108612 Peso molecular: 100.12 Beilstein Registry Number: 1280347 Número EC: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CC(=C)OC(=O)C
• WGK Alemania: 1
• RTECS: UD4200000
• Número ONU: 2403
• Grupo de embalaje: II
• Peso molecular: 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
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Enol esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: It is miscible with alcohols, ethers, ketones, etc.
• Sensibilidad: Moisture & heat sensitive
• Índice de refracción: 1.4001
• Punto de inflamación (°F): 66.2 °F
• Punto de inflamación (°C): 19℃
• Punto de ebullición (°C): 97°C
• Punto de fusión (°C): -73°C
• Peso molecular: 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

Referencias

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]