4-tert-butylcyclohexan-1-ol

• ChemBase ID: 75356
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: OC1CCC(C(C)(C)C)CC1
• Canonical SMILES: OC1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
• InChIKey: CCOQPGVQAWPUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylcyclohexan-1-ol
• IUPAC Traditional name: 4-tert-butylcyclohexan-1-ol
• Synonyms: 4-tert-Butylcyclohexanol; 4-tert-Butylcyclohexanol, mixture of cis and trans; 4-(tert-Butyl)cyclohexanol; 4-叔丁基环己醇，顺式和反式混合物

Database IDs

• CAS Number: 98-52-2
• EC Number: 202-676-4
• MDL Number: MFCD00001473
• Beilstein Number: 1902277
• PubChem SID: 162040274; 24892127
• PubChem CID: 7391

CALCULATED PROPERTIES

• Acid pKa: 18.082499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5993474
• LogD (pH = 7.4): 2.5993474
• Log P: 2.5993474
• Molar Refractivity: 47.4488 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: 60-67°C; 62-70 °C(lit.)
• Boiling Point: 110-115 °C/15 mmHg(lit.)
• Flash Point: 105 °C; 221 °F

Safety Information

• RTECS: GV8750000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3)3CC6H10OH

DETAILS

MP Biomedicals - 05212726

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B92001

Packaging
100, 500 g in poly bottle