(1r,4r)-4-(2-methylbutan-2-yl)cyclohexan-1-ol

• ChemBase ID: 295705
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: CCC([C@H]1CC[C@@H](CC1)O)(C)C
• Canonical SMILES: CCC([C@@H]1CC[C@H](CC1)O)(C)C
• InChI: InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3/t9-,10-
• InChIKey: VDQZABQVXYELSI-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
• Synonyms: trans-4-tert-Amylcyclohexanol; trans-4-tert-Pentylcyclohexanol; 反-4-特戊基环己醇

Database IDs

• CAS Number: 20698-30-0
• MDL Number: MFCD00067157
• PubChem SID: 180681236
• PubChem CID: 79302

CALCULATED PROPERTIES

• Acid pKa: 18.082499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.043916
• LogD (pH = 7.4): 3.043916
• Log P: 3.043916
• Molar Refractivity: 52.0498 cm^3
• Polarizability: 20.891735 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-27°C
• Boiling Point: 154-156°C/40mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%