Allyl acetoacetate - ≥96% , CAS No.1118-84-9

CAS: 1118-84-9 Cat. No.: A683469 Summenformel: C₇H₁₀O₃ Molekulargewicht: 142.15 Beilstein Registry Number: 1758569 EG-Nummer: 214-269-9

QUALITÄT & REINHEIT ≥96%

Synonyms

Acetoacetic Acid Allyl Ester | (2-Propenyl) 3-oxobutanoate | 2-Propenyl acetoacetate

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

Acetoacetic Acid Allyl Ester | (2-Propenyl) 3-oxobutanoate | 2-Propenyl acetoacetate

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

Pubchem Sid

528769415

Kanonisches Lächeln

CC(=O)CC(=O)OCC=C

IUPAC Name

prop-2-enyl 3-oxobutanoate

InChIKey

AXLMPTNTPOWPLT-UHFFFAOYSA-N

INCHI

1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

Isomere SMILES

CC(=O)CC(=O)OCC=C

UN-Nummer

2810

Verpackungsgruppe

III

Molekulargewicht

142.15

Beilstein

1758569

Reaxy-Rn

1758569

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1758569&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water
• Empfindlichkeit: Air Sensitive
• Brechungsindex: 1.439
• Flammpunkt (°F): 67°C
• Flammpunkt (°C): 152.6℉
• Siedepunkt (°C): 194-195°C
• Schmelzpunkt (°C): -85 °C
• Molekulargewicht: 142.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 142.063 Da
• Monoisotopic Mass: 142.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 149.000
• 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