(1R,3S,5s,7s)-5-hydroxyadamantan-2-one

• ChemBase ID: 140100
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C1[C@H]2C[C@H]3C[C@@](C2)(C[C@@H]1C3=O)O
• Canonical SMILES: O=C1[C@@H]2C[C@H]3C[C@H]1C[C@](C2)(C3)O
• InChI: InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2/t6-,7-,8+,10-
• InChIKey: TZBDEVBNMSLVKT-XYYXLIQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s,7s)-5-hydroxyadamantan-2-one
• IUPAC Traditional name: (1R,3S,5s,7s)-5-hydroxyadamantan-2-one
• Synonyms: 5-Hydroxy-2-adamantanone; 5-羟基-2-金刚烷酮

Database IDs

• CAS Number: 20098-14-0
• MDL Number: MFCD00192211
• PubChem SID: 162234344; 24866531
• PubChem CID: 667488

CALCULATED PROPERTIES

• Acid pKa: 14.722116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.905546
• LogD (pH = 7.4): 0.90554595
• Log P: 0.905546
• Molar Refractivity: 44.5713 cm^3
• Polarizability: 17.664183 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - 423807

Packaging
1 g in glass bottle