2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

• ChemBase ID: 293630
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C1CCCCc2cc(OC)ccc12
• Canonical SMILES: COc1ccc2c(c1)CCCCC2=O
• InChI: InChI=1S/C12H14O2/c1-14-10-6-7-11-9(8-10)4-2-3-5-12(11)13/h6-8H,2-5H2,1H3
• InChIKey: WLRMIOGKWITDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 2-methoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
• Synonyms: 2-Methoxy-6,7,8,9-tetrahydrobenzocyclohepten-5-one

Database IDs

• CAS Number: 6500-65-8
• MDL Number: MFCD07369971
• PubChem SID: 180679161
• PubChem CID: 266815

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.352776
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.568022
• LogD (pH = 7.4): 2.568022
• Log P: 2.568022
• Molar Refractivity: 55.3909 cm^3
• Polarizability: 21.296326 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Product Information

• Purity: 95+%