2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-one

• ChemBase ID: 238723
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1(oc(cc1)C)C(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(o1)C(=O)C(C)(C)C
• InChI: InChI=1S/C10H14O2/c1-7-5-6-8(12-7)9(11)10(2,3)4/h5-6H,1-4H3
• InChIKey: UOKYXYGDGAXKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-one
• Synonyms: 2,2-dimethyl-1-(5-methylfuran-2-yl)propan-1-one

Database IDs

• MDL Number: MFCD16087025
• PubChem SID: 164294633
• PubChem CID: 23381567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5902376
• LogD (pH = 7.4): 2.5902376
• Log P: 2.5902376
• Molar Refractivity: 47.7038 cm^3
• Polarizability: 18.223185 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%