1,2,2a,3,4,5-hexahydroacenaphthylen-1-one

• ChemBase ID: 244905
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: C1(=O)c2c3C(C1)CCCc3ccc2
• Canonical SMILES: O=C1CC2c3c1cccc3CCC2
• InChI: InChI=1S/C12H12O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h2,4,6,9H,1,3,5,7H2
• InChIKey: VJGRLMALXXVDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2a,3,4,5-hexahydroacenaphthylen-1-one
• IUPAC Traditional name: 2a,3,4,5-tetrahydro-2H-acenaphthylen-1-one
• Synonyms: 1,2,2a,3,4,5-hexahydroacenaphthylen-1-one

Database IDs

• MDL Number: MFCD01851631
• PubChem SID: 164300815
• PubChem CID: 12858582

CALCULATED PROPERTIES

• Acid pKa: 16.623274
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6178393
• LogD (pH = 7.4): 2.6178393
• Log P: 2.6178393
• Molar Refractivity: 52.1143 cm^3
• Polarizability: 19.89796 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%