1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 86913
• Molecular Formular: C16H22O
• Molecular Mass: 230.34528
• Monoisotopic Mass: 230.16706532
• SMILES: O=C(c1cc2c(cc1)C(CCC2(C)C)(C)C)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C16H22O/c1-11(17)12-6-7-13-14(10-12)16(4,5)9-8-15(13,2)3/h6-7,10H,8-9H2,1-5H3
• InChIKey: IHUSZOMIBSDQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• Synonyms: 1-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethylnaphth-2-yl)ethan-1-one; 6-Acetyl-1,1,4,4-tetramethyltetralin; 6-Acetyl-1,2,3,4,-tetrahydro-1,1,4,4-tetramethylnaphthalene; 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone; 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Database IDs

• CAS Number: 17610-21-8
• MDL Number: MFCD00052727
• PubChem SID: 162074029
• PubChem CID: 2747562

CALCULATED PROPERTIES

• Acid pKa: 16.205082
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.15728
• LogD (pH = 7.4): 4.15728
• Log P: 4.15728
• Molar Refractivity: 71.9904 cm^3
• Polarizability: 27.938217 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/0.2mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%