6-methyl-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde

• ChemBase ID: 802947
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1cc2c(cc1C)CC(CO2)C=O
• Canonical SMILES: Cc1cc2CC(COc2cc1)C=O
• InChI: InChI=1S/C11H12O2/c1-8-2-3-11-10(4-8)5-9(6-12)7-13-11/h2-4,6,9H,5,7H2,1H3
• InChIKey: HJPRVWDVIBLXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-3,4-dihydro-2H-1-benzopyran-3-carbaldehyde
• Synonyms: 6-METHYL-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.73986
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0334888
• LogD (pH = 7.4): 2.0334888
• Log P: 2.0334888
• Molar Refractivity: 50.6335 cm^3
• Polarizability: 19.473497 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%