2-tert-butylcyclohexan-1-ol

• ChemBase ID: 150023
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(C)(C)C1CCCCC1O
• Canonical SMILES: OC1CCCCC1C(C)(C)C
• InChI: InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
• InChIKey: DLTWBMHADAJAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylcyclohexan-1-ol
• IUPAC Traditional name: 2-tert-butylcyclohexan-1-ol
• Synonyms: 2-tert-Butylcyclohexanol, mixture of isomers; 2-叔丁基环己醇，异构体混合物

Database IDs

• CAS Number: 13491-79-7
• EC Number: 236-806-6
• MDL Number: MFCD00001472
• PubChem SID: 24851286; 162244185
• PubChem CID: 26068

CALCULATED PROPERTIES

• Acid pKa: 19.549587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.677301
• LogD (pH = 7.4): 2.6773012
• Log P: 2.6773012
• Molar Refractivity: 47.3718 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.902 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CC6H10OH

DETAILS

Sigma Aldrich - 187828

Packaging
100 g in glass bottle