1-(tert-butoxy)-4-methylbenzene

• ChemBase ID: 180075
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(ccc(cc1)OC(C)(C)C)C
• Canonical SMILES: Cc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H16O/c1-9-5-7-10(8-6-9)12-11(2,3)4/h5-8H,1-4H3
• InChIKey: FETIWDPIODONQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(tert-butoxy)-4-methylbenzene
• Synonyms: 4-tert-butyloxytoluene

Database IDs

• CAS Number: 15359-98-5
• PubChem SID: 164235985
• PubChem CID: 139926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3829556
• LogD (pH = 7.4): 3.3829556
• Log P: 3.3829556
• Molar Refractivity: 51.368 cm^3
• Polarizability: 20.163149 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true