(3R,5S,7s)-adamantan-1-ol

• ChemBase ID: 145514
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)O
• Canonical SMILES: O[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-
• InChIKey: VLLNJDMHDJRNFK-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 768-95-6
• EC Number: 212-202-8
• MDL Number: MFCD00074729
• Beilstein Number: 1903952
• PubChem SID: 162239719; 24878568; 24847960
• PubChem CID: 64152

CALCULATED PROPERTIES

• Acid pKa: 19.73935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5728291
• LogD (pH = 7.4): 1.5728294
• Log P: 1.5728294
• Molar Refractivity: 43.8781 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: 247 °C (subl.)(lit.); 265-290 °C (desc.)

Safety Information

• RTECS: AU4980000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum; ReagentPlus®
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 130346

Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC