Cas no 7734-92-1 (5-Methylmellein)

5-Methylmellein structure
5-Methylmellein structure
Product Name:5-Methylmellein
CAS No:7734-92-1
MF:C11H12O3
MW:192.211183547974
CID:536289
PubChem ID:14807789
Update Time:2025-04-19

5-Methylmellein Chemical and Physical Properties

Names and Identifiers

    • 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (R)-
    • (3R)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
    • 5-METHYL-(R)-(-)-MELLEIN
    • 5-Methylmellein
    • (3R)-3,4-Dihydro-8-hydroxy-3,5-dimethyl-1H-2-benzopyran-1-one
    • (-)-5-Methylmellein
    • (3R)-5-Methylmellein
    • F77577
    • UNII-461BW4X8WN
    • Isocoumarin, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (R)-
    • AKOS027460748
    • 461BW4X8WN
    • (R)-8-hydroxy-3,5-dimethylisochroman-1-one
    • (3R)-8-Hydroxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
    • EX-3307
    • Mellein, 5-methyl-
    • Q27258884
    • DTXSID50564248
    • Compound NP-025261
    • 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (3R)-
    • BDBM50523994
    • 7734-92-1
    • 5- Methylochracin
    • CHEMBL461985
    • Inchi: 1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
    • InChI Key: YETSBBYQOFXYGV-SSDOTTSWSA-N
    • SMILES: O1C(C2C(=CC=C(C)C=2C[C@H]1C)O)=O

Computed Properties

  • Exact Mass: 192.07866
  • Monoisotopic Mass: 192.078644241g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 0
  • Complexity: 239
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.8
  • Topological Polar Surface Area: 46.5?2

Experimental Properties

  • Density: 1.212±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 128-131 oC (hexane )
  • Boiling Point: 417.3±45.0 °C at 760 mmHg
  • Flash Point: 190.0±21.5 °C
  • Solubility: Very slightly soluble (0.37 g/l) (25 o C),
  • PSA: 46.53
  • Vapor Pressure: 0.0±1.0 mmHg at 25°C

5-Methylmellein Security Information

5-Methylmellein Pricemore >>

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