2-(4-methoxycyclohexa-1,4-dien-1-yl)propan-2-ol

• ChemBase ID: 796364
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC(C)(O)C1=CCC(=CC1)OC
• Canonical SMILES: COC1=CCC(=CC1)C(O)(C)C
• InChI: InChI=1S/C10H16O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4,7,11H,5-6H2,1-3H3
• InChIKey: XMKIECVHJJJPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxycyclohexa-1,4-dien-1-yl)propan-2-ol
• IUPAC Traditional name: 2-(4-methoxycyclohexa-1,4-dien-1-yl)propan-2-ol
• Synonyms: 2-(4-Methoxycyclohexa-1,4-dien-1-yl)propan-2-ol

Database IDs

• CAS Number: 61597-37-3

CALCULATED PROPERTIES

• Acid pKa: 18.634127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88938344
• LogD (pH = 7.4): 0.8893835
• Log P: 0.8893835
• Molar Refractivity: 51.7504 cm^3
• Polarizability: 19.247026 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%