2,4-Heptadien-6-one (stabilized with HQ) - ≥95%, mixture of isomers , CAS No.3916-64-1

CAS: 3916-64-1 Cat. No.: H156931 Molecular Weight: 110.16 EC Number: 678-152-8

GRADE & PURITY ≥95%, mixture of isomers

Synonyms

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

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

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

Specifications & Purity

≥95%, mixture of isomers

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: C/C=C/C=C/C(=O)C
• Molecular Weight: 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
    • Class 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
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.52
• Flash Point(°C): 56 °C
• Boil Point(°C): 88°C/29mmHg
• Molecular Weight: 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