6,8-dimethyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36435
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(cc(c2c(c1)c(=O)c(co2)C=O)C)C
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C12H10O3/c1-7-3-8(2)12-10(4-7)11(14)9(5-13)6-15-12/h3-6H,1-2H3
• InChIKey: KVVDPSWFSZPYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6,8-dimethyl-4-oxochromene-3-carbaldehyde
• Synonyms: 6,8-Dimethyl-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 42059-75-6
• MDL Number: MFCD00192182
• PubChem SID: 160999742
• PubChem CID: 2758560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1249502
• LogD (pH = 7.4): 2.1249502
• Log P: 2.1249502
• Molar Refractivity: 56.5194 cm^3
• Polarizability: 21.057268 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false