5-methyl-8-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 241585
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c12c(C(=O)CCO2)c(ccc1C(C)C)C
• Canonical SMILES: CC(c1ccc(c2c1OCCC2=O)C)C
• InChI: InChI=1S/C13H16O2/c1-8(2)10-5-4-9(3)12-11(14)6-7-15-13(10)12/h4-5,8H,6-7H2,1-3H3
• InChIKey: XITYNXKNYIMCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-8-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-isopropyl-5-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5-methyl-8-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11207569
• PubChem SID: 164297495
• PubChem CID: 43155009

CALCULATED PROPERTIES

• Acid pKa: 14.540568
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0699944
• LogD (pH = 7.4): 3.0699944
• Log P: 3.0699944
• Molar Refractivity: 60.2963 cm^3
• Polarizability: 23.063587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 3.643

Product Information

• Purity: 95%