1-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-2-en-1-one - ≥90% , CAS No.43052-87-5

CAS: 43052-87-5 Cat. No.: B709710 Molecular Weight: 192.30 EC Number: 620-558-4

GRADE & PURITY ≥90%

Synonyms

4-(2,6,6-Trimethylcyclohex-2-Enyl)-but-2-en-4-one | 1-[2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-buten-1-one | 1-[2,6,6-Trimethyl-2-cyclohexen-1-yl]-2-buten-1-one | 2-Buten-1-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- | 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-(2, 6, 6-Trimethylcyclohex-2-Enyl)-but-2-en-4-one | 1-[2, 6, 6-Trimethyl-2-cyclohexen-1-yl]-2-buten-1-one | 1-[2, 6, 6-Trimethyl-2-cyclohexen-1-yl]-2-buten-1-one | 2-Buten-1-one, 1-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)- | 1-(2, 6, 6-trimethyl-2-cyclohexen-1-yl)-2-

Specifications & Purity

≥90%

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

≥90%

Names and Identifiers

• Canonical Smiles: CC=CC(=O)C1C(=CCCC1(C)C)C
• IUPAC Name: (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
• InChIKey: CRIGTVCBMUKRSL-FNORWQNLSA-N
• INCHI: 1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+
• Isomeric SMILES: C/C=C/C(=O)C1C(=CCCC1(C)C)C
• Molecular Weight: 192.30

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 homomonocyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic 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: enone

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(Human)

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Molecular Weight: 192.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 192.151 Da
• Monoisotopic Mass: 192.151 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 282.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1