2,7-dimethoxy-1,4,5,8-tetrahydronaphthalene

• ChemBase ID: 798113
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C1(=CCC2=C(C1)CC(=CC2)OC)OC
• Canonical SMILES: COC1=CCC2=C(C1)CC(=CC2)OC
• InChI: InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: PWPPYWWWEVISEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethoxy-1,4,5,8-tetrahydronaphthalene
• IUPAC Traditional name: 2,7-dimethoxy-1,4,5,8-tetrahydronaphthalene
• Synonyms: 1,4,5,8-tetrahydro-2,7-dimethoxyNaphthalene

Database IDs

• CAS Number: 1614-82-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.065927
• LogD (pH = 7.4): 1.065927
• Log P: 1.065927
• Molar Refractivity: 60.5146 cm^3
• Polarizability: 22.03585 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%