2-methoxy-1-methyl-4-(propan-2-yl)benzene

• ChemBase ID: 239091
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1c(ccc(c1OC)C)C(C)C
• Canonical SMILES: COc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3
• InChIKey: YVLHTQPPMZOCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-methyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: 4-isopropyl-2-methoxy-1-methylbenzene
• Synonyms: 2-methoxy-1-methyl-4-(propan-2-yl)benzene

Database IDs

• MDL Number: MFCD00216689
• PubChem SID: 164295001
• PubChem CID: 80790

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5740051
• LogD (pH = 7.4): 3.5740051
• Log P: 3.5740051
• Molar Refractivity: 51.7532 cm^3
• Polarizability: 20.082815 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.987

Product Information

• Purity: 95%