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

• ChemBase ID: 241584
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12c(C(=O)CCO2)cccc1C(C)C
• Canonical SMILES: CC(c1cccc2c1OCCC2=O)C
• InChI: InChI=1S/C12H14O2/c1-8(2)9-4-3-5-10-11(13)6-7-14-12(9)10/h3-5,8H,6-7H2,1-2H3
• InChIKey: MTRPVJUSKWFGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104780
• PubChem SID: 164297494
• PubChem CID: 23119088

CALCULATED PROPERTIES

• Acid pKa: 14.434557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.556573
• LogD (pH = 7.4): 2.556573
• Log P: 2.556573
• Molar Refractivity: 55.2551 cm^3
• Polarizability: 21.297962 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.144

Product Information

• Purity: 95%