Murraol - ≥98% , CAS No.109741-38-0

CAS: 109741-38-0 Cat. No.: M981875 PubChem CID: 15593213

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Aktionsart

INHIBITOR

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)(C=CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
• IUPAC Name: 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
• InChIKey: MDKAWXCQYALXRL-CMDGGOBGSA-N
• INCHI: 1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+
• Isomere SMILES: CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O
• PubChem CID: 15593213

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Cinnamyl alcohols 1-benzopyrans Styrenes Anisoles Pyranones and derivatives Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Cinnamyl alcohol - 1-benzopyran - Anisole - Phenol ether - Styrene - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Tertiary alcohol - Lactone - Organoheterocyclic compound - Oxacycle - Ether - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 260.279 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 260.105 Da
• Monoisotopic Mass: 260.105 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 397.000
• 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