(1S)-1-(adamantan-1-yl)ethan-1-ol

• ChemBase ID: 281759
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C12(CC3CC(C2)CC(C1)C3)[C@@H](O)C
• Canonical SMILES: C[C@@H](C12CC3CC(C2)CC(C1)C3)O
• InChI: InChI=1S/C12H20O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3/t8-,9?,10?,11?,12?/m0/s1
• InChIKey: YALBLVPSPRKDJI-JKJWBTBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(adamantan-1-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(adamantan-1-yl)ethanol
• Synonyms: (1S)-1-(adamantan-1-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD14705941
• PubChem SID: 180667290
• PubChem CID: 7058341

CALCULATED PROPERTIES

• Acid pKa: 19.221336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3238873
• LogD (pH = 7.4): 2.3238876
• Log P: 2.3238876
• Molar Refractivity: 52.8646 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.863

Product Information

• Purity: 95%