sec-Butyl Acetoacetate - ≥98%(GC) , CAS No.13562-76-0

CAS: 13562-76-0 Cat. No.: S161085 Peso molecular: 158.2 Número EC: 672-729-8 PubChem CID: 139498

GRADE & PURITY ≥98%(GC)

Synonyms

ACETOACETICACIDSEC-BUTYLESTER | sec-Butyl Acetoacetate | sec-Butyl acetoacetate; >98% | UL7357J39W | D88332 | MFCD00059392 | sec-Butyl 3-oxobutanoate # | Butanoic acid,3-oxo-,1-methylpropyl ester | UNII-UL7357J39W | Aethylacetessigester | SCHEMBL270301 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

ACETOACETICACIDSEC-BUTYLESTER | sec-Butyl Acetoacetate | sec-Butyl acetoacetate; >98% | UL7357J39W | D88332 | MFCD00059392 | sec-Butyl 3-oxobutanoate # | Butanoic acid, 3-oxo-, 1-methylpropyl ester | UNII-UL7357J39W | Aethylacetessigester | SCHEMBL270301 |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCC(C)OC(=O)CC(=O)C
• IUPAC Name: butan-2-yl 3-oxobutanoate
• InChIKey: QSTNBMLCULGCQE-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-4-7(3)11-8(10)5-6(2)9/h7H,4-5H2,1-3H3
• Isómeros SMILES: CCC(C)OC(=O)CC(=O)C
• PubChem CID: 139498
• Peso molecular: 158.2
• Reaxy-Rn: 1767339

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Punto de inflamación (°C): 76 °C
• Punto de ebullición (°C): 194°C
• Peso molecular: 158.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1