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

CAS: 591-87-7 Cat. No.: A107305 Formule: C₅H₈O₂ Poids moléculaire: 100.12 Beilstein Registry Number: 1742050 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice,FedEx DG Service

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Noms et identifiants

• Pubchem Sid: 504752165
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752165
• Sourires canoniques: 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
• Isomères SMILES: CC(=O)OCC=C
• WGK Allemagne: 3
• RTECS: AF1750000
• Numéro ONU: 2333
• Groupe d'emballage: II
• Poids moléculaire: 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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water, miscible with ethanol, ether, etc.
• Sensibilité: Air & Heat Sensitive
• Indice de réfraction: 1.404
• Point d'éclair (°F): 51.8 °F
• Point d'éclair (°C): 11 °C
• Point d'ébullition (°C): 103.5°C
• Point de fusion (°C): -96 °C
• Poids moléculaire: 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

Références

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]

Foire aux questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 591-87-7, the molecular formula is C5H8O2, and the molecular weight is 100.12 g/mol. InChIKey FWZUNOYOVVKUNF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.