2,6-Dimethyl-2,5-heptadien-4-one - ≥98% , CAS No.504-20-1

CAS: 504-20-1 Cat. No.: D184828 Molecular Weight: 138.2 EC Number: 207-986-3

GRADE & PURITY ≥98%

Synonyms

AMY13323 | NCGC00248921-01 | BRN 1699751 | F12420 | s-Diisopropylidene acetone | Diisobutenyl ketone | NSC38718 | NSC-38718 | Phoron [German] | UNII-8F20OEI0MV | A871568 | CAS-504-20-1 | FT-0698485 | NSC 38718 | Tox21_201097 | AI3-00047 | GS-4453 | EN300-

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Diisopropylidene Acetone is a reagent used in the preparation of biaryls by Suzuki-Miyaura cross coupling reaction.

Specifications

Synonyms

AMY13323 | NCGC00248921-01 | BRN 1699751 | F12420 | s-Diisopropylidene acetone | Diisobutenyl ketone | NSC38718 | NSC-38718 | Phoron [German] | UNII-8F20OEI0MV | A871568 | CAS-504-20-1 | FT-0698485 | NSC 38718 | Tox21_201097 | AI3-00047 | GS-4453 | EN300-

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751947
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751947
• Canonical Smiles: CC(=CC(=O)C=C(C)C)C
• IUPAC Name: 2,6-dimethylhepta-2,5-dien-4-one
• InChIKey: MTZWHHIREPJPTG-UHFFFAOYSA-N
• INCHI: 1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
• Isomeric SMILES: CC(=CC(=O)C=C(C)C)C
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 138.2
• Reaxy-Rn: 1699751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1699751&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: dialkenyl ketone

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Methanol (Slightly)
• Refractive Index: 1.497
• Flash Point(°F): 175 °F
• Flash Point(°C): 79 ºC
• Boil Point(°C): 198-199 °C
• Melt Point(°C): 23-26 °C
• Molecular Weight: 138.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 138.104 Da
• Monoisotopic Mass: 138.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• 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