(E)-6-(4-Hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione - ≥98% , CAS No.189181-53-1

CAS: 189181-53-1 Cat. No.: E1027387 Molecular Weight: 234.25 PubChem CID: 10489861

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC
• IUPAC Name: (E)-6-(4-hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione
• InChIKey: SQDOMQCCCHMXBP-HWKANZROSA-N
• INCHI: 1S/C13H14O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h3-6,8,16H,7H2,1-2H3/b5-3+
• Isomeric SMILES: CC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
• PubChem CID: 10489861
• Molecular Weight: 234.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids and derivatives
• Alternative Parents: Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Beta-diketones Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxycinnamic acid or derivatives - Methoxyphenol - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1,3-diketone - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Ketone - Ether - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. These are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
• 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: 234.250 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 234.089 Da
• Monoisotopic Mass: 234.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1