Diacetylcurcumin - ≥98% , CAS No.19697-86-0

CAS: 19697-86-0 Cat. No.: D997259 Molecular Weight: 452.500

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC)OC
• IUPAC Name: [4-[(1E,6E)-7-(4-acetyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] acetate
• InChIKey: GQRYDKSIXWXTSH-NXZHAISVSA-N
• INCHI: 1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+
• Molecular Weight: 452.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Curcuminoids
• Alternative Parents: Phenol esters Styrenes Phenoxy compounds Methoxybenzenes Anisoles Beta-diketones Alkyl aryl ethers Dicarboxylic acids and derivatives Enones Acryloyl compounds Ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Curcumin - Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Styrene - Alkyl aryl ether - 1,3-diketone - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.
• 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

• Molecular Weight: 452.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 452.147 Da
• Monoisotopic Mass: 452.147 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 694.000
• 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