3,3,5,5-tetramethylcyclohexan-1-ol

• ChemBase ID: 112753
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC1(C)CC(O)CC(C)(C)C1
• Canonical SMILES: OC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C10H20O/c1-9(2)5-8(11)6-10(3,4)7-9/h8,11H,5-7H2,1-4H3
• InChIKey: PIQXIIHPQBQVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethylcyclohexan-1-ol
• IUPAC Traditional name: 3,3,5,5-tetramethylcyclohexan-1-ol
• Synonyms: 3,3,5,5-TETRAMETHYL CYCLOHEXANOL-1; 3,3,5,5-Tetramethylcyclohexanol; 3,3,5,5-四甲基环己醇

Database IDs

• CAS Number: 2650-40-0
• EC Number: 220-170-1
• MDL Number: MFCD00001500
• PubChem SID: 162098252
• PubChem CID: 75851

CALCULATED PROPERTIES

• Acid pKa: 19.265356
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4548259
• LogD (pH = 7.4): 2.4548259
• Log P: 2.4548259
• Molar Refractivity: 47.3229 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H20O