3,3-Diacetoxypropene - ≥95% , CAS No.869-29-4

CAS: 869-29-4 Cat. No.: D1058069 Formule: C₇H₁₀O₄ Poids moléculaire: 158.150 Numéro CE: 212-789-0

QUALITÉ & PURETÉ ≥95%

Storage

Room temperature

Spécifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC(=O)OC(C=C)OC(=O)C

IUPAC Name

1-acetyloxyprop-2-enyl acetate

InChIKey

TXECTBGVEUDNSL-UHFFFAOYSA-N

INCHI

1S/C7H10O4/c1-4-7(10-5(2)8)11-6(3)9/h4,7H,1H2,2-3H3

Poids moléculaire

158.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Acylals

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Acylals
• Alternative Parents: Dicarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acylal - Dicarboxylic acid or derivatives - Acetal - 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 acylals. These are diesters of geminal diols.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 158.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 158.058 Da
• Monoisotopic Mass: 158.058 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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