6-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 75546
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(=O)cc(c2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C11H10O3/c1-7-5-11(12)14-10-4-3-8(13-2)6-9(7)10/h3-6H,1-2H3
• InChIKey: KNGPIBWCWOQBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-methoxy-4-methylchromen-2-one
• Synonyms: 6-Methoxy-4-methylcoumarin; 6-Methoxy-4-methylcoumarin

Database IDs

• CAS Number: 6295-35-8
• MDL Number: MFCD00635101
• PubChem SID: 24878725; 162040464
• PubChem CID: 223821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9250829
• LogD (pH = 7.4): 1.9250829
• Log P: 1.9250829
• Molar Refractivity: 52.2938 cm^3
• Polarizability: 20.057478 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167 °C(lit.)
• Absorption Wavelength: λmax 275 nm

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H10O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 544310

Packaging
5, 25 g in glass bottle