2,4-Heptadien-6-ona (estabilizada con HQ) - ≥95%, mezcla de isómeros , CAS No.3916-64-1

CAS: 3916-64-1 Cat. No.: H156931 Peso molecular: 110.16 Número EC: 678-152-8

GRADE & PURITY ≥95%, mixture of isomers

Synonyms

3,5-Heptadien-2-ona, (3E,5E)- (9CI) | MFCD00059238 | Crotonilideneacetona | (3E,5E)-hepta-3,5-dien-2-ona | Crotilideneacetona | 2,4-Heptadien-6-ona | FS-5562 | SWGLACWOVFCDQS-VNKDHWASSA-N | (3E,5E)-3,5-Heptadien-2-ona # | trans,trans-3,5-Heptadien-2-ona |

Storage

Conservar a 2-8°C,cargado con argón

Shipped In

Hielo húmedo

Specifications

Sinónimos

3, 5-Heptadien-2-ona, (3E, 5E)- (9CI) | MFCD00059238 | Crotonilideneacetona | (3E, 5E)-hepta-3, 5-dien-2-ona | Crotilideneacetona | 2, 4-Heptadien-6-ona | FS-5562 | SWGLACWOVFCDQS-VNKDHWASSA-N | (3E, 5E)-3, 5-Heptadien-2-ona # | trans, trans-3, 5-Heptadien-2-ona |

Especificaciones y pureza

≥95%, mezcla de isómeros

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, cargado con argón

Enviado en

Hielo húmedo

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC=CC=CC(=O)C
• IUPAC Name: (3E,5E)-hepta-3,5-dien-2-one
• InChIKey: SWGLACWOVFCDQS-VNKDHWASSA-N
• INCHI: 1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+
• Isómeros SMILES: C/C=C/C=C/C(=O)C
• Peso molecular: 110.16
• Reaxy-Rn: 1739241
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739241&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• 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

• Índice de refracción: 1.52
• Punto de inflamación (°C): 56 °C
• Punto de ebullición (°C): 88°C/29mmHg
• Peso molecular: 110.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 110.073 Da
• Monoisotopic Mass: 110.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1