1-methoxy-2-methyl-4-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 73847
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: O(c1c(cc(cc1)CC(=C)C)C)C
• Canonical SMILES: COc1ccc(cc1C)CC(=C)C
• InChI: InChI=1S/C12H16O/c1-9(2)7-11-5-6-12(13-4)10(3)8-11/h5-6,8H,1,7H2,2-4H3
• InChIKey: FURBDAZHBTVCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-methyl-4-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-methoxy-2-methyl-4-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 3-(4-Methoxy-3-methylphenyl)-2-methylprop-1-ene; 2-Methyl-4-(2-methylallyl)anisole

Database IDs

• MDL Number: MFCD09801082
• PubChem SID: 162038766
• PubChem CID: 24721761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.670928
• LogD (pH = 7.4): 3.670928
• Log P: 3.670928
• Molar Refractivity: 56.1317 cm^3
• Polarizability: 21.775682 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Light Sensitive