2-[(3R,5S,7s)-adamantan-1-yl]ethan-1-ol

• ChemBase ID: 148402
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)CCO
• Canonical SMILES: OCC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2/t9-,10+,11-,12+
• InChIKey: ZBIDZPHRNBZTLT-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,5S,7s)-adamantan-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3R,5S,7s)-adamantan-1-yl]ethanol
• Synonyms: 2-(1-Adamantyl)ethanol; 1-Adamantaneethanol; 1-羟乙基金刚烷; 1-金刚烷乙醇

Database IDs

• CAS Number: 6240-11-5
• EC Number: 228-353-8
• MDL Number: MFCD00074756
• Beilstein Number: 1855382
• PubChem SID: 162242578; 24851298
• PubChem CID: 110810

CALCULATED PROPERTIES

• Acid pKa: 17.42741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1959736
• LogD (pH = 7.4): 2.1959736
• Log P: 2.1959736
• Molar Refractivity: 53.2008 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69 °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): C12H20O

DETAILS

Sigma Aldrich - 188115

Packaging
1, 5, 25 g in glass bottle