1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one

• ChemBase ID: 149417
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CC(=O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CC(=O)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](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/t9-,10+,11-,12-
• InChIKey: DACIGVIOAFXPHW-CDECOKDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,5S,7s)-adamantan-1-yl]ethanone
• Synonyms: 1-Adamantyl methyl ketone; 1-金刚烷甲酮

Database IDs

• CAS Number: 1660-04-4
• EC Number: 216-761-9
• MDL Number: MFCD00074739
• PubChem SID: 24848892; 162243582
• 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(lit.)
• Flash Point: 108 °C; 226.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H18O

DETAILS

Sigma Aldrich - 148237

Packaging
1, 5, 25 g in glass bottle