1-(adamantan-1-yl)ethan-1-one

• ChemBase ID: 76172
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: O=C(C12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
• InChIKey: DACIGVIOAFXPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)ethanone
• Synonyms: 1-Adamantyl methyl ketone; 1-(Adamantan-1-yl)ethan-1-one; 1-((3r,5r,7r)-adamantan-1-yl)ethanone; 1-AcetyladaMantane

Database IDs

• CAS Number: 1660-04-4
• EC Number: 216-761-9
• MDL Number: MFCD00074739
• PubChem SID: 162041084
• PubChem CID: 123126

CALCULATED PROPERTIES

• Acid pKa: 19.299961
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7094018
• LogD (pH = 7.4): 2.7094018
• Log P: 2.7094018
• Molar Refractivity: 51.9394 cm^3
• Polarizability: 20.718405 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-55°C
• Flash Point: 108°C(226°F)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%; 99%