(1r,3r,5r,7r)-adamantan-2-ol

• ChemBase ID: 148097
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1[C@H]2C[C@@H]3C([C@H](C2)C[C@H]1C3)O
• Canonical SMILES: OC1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2/t6-,7+,8-,9+,10?
• InChIKey: FOWDOWQYRZXQDP-MGPGSJOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3r,5r,7r)-adamantan-2-ol
• IUPAC Traditional name: (1r,3r,5r,7r)-adamantan-2-ol
• Synonyms: 2-Hydroxyadamantane; 2-Adamantanol; 2-羟基金刚烷; 2-金刚烷醇

Database IDs

• CAS Number: 700-57-2
• EC Number: 211-846-7
• MDL Number: MFCD00074744
• Beilstein Number: 2498536
• PubChem SID: 24849378; 24878569; 162242274
• PubChem CID: 64149

CALCULATED PROPERTIES

• Acid pKa: 19.289677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6572254
• LogD (pH = 7.4): 1.6572255
• Log P: 1.6572255
• Molar Refractivity: 43.7115 cm^3
• Polarizability: 17.579895 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-262 °C; 258-262 °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: ≥98.0% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 153826

Packaging
5 g in glass bottle