6-Methoxychroman-2-one - ≥95% , CAS No.20920-98-3

CAS: 20920-98-3 Cat. No.: M696981 Summenformel: C₁₀H₁₀O₃ Molekulargewicht: 178.18 EG-Nummer: 107-206-0 PubChem CID: 266743

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC2=C(C=C1)OC(=O)CC2
• IUPAC Name: 6-methoxy-3,4-dihydrochromen-2-one
• InChIKey: BFRVCQPRUJFVFU-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h3-4,6H,2,5H2,1H3
• Isomere SMILES: COC1=CC2=C(C=C1)OC(=O)CC2
• PubChem CID: 266743
• Molekulargewicht: 178.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse 3,4-dihydrocoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 3,4-dihydrocoumarins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 3,4-dihydrocoumarins
• Alternative Parents: 1-benzopyrans Anisoles Alkyl aryl ethers Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Lactone - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that a 1-benzopyran carrying an oxo group at the 2-position.
• 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: 178.180 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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