4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol

• ChemBase ID: 106749
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CC(C)(C1CCC(O)CC1)C1CCC(O)CC1
• Canonical SMILES: OC1CCC(CC1)C(C1CCC(CC1)O)(C)C
• InChI: InChI=1S/C15H28O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-14,16-17H,3-10H2,1-2H3
• InChIKey: CDBAMNGURPMUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol
• IUPAC Traditional name: 4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexan-1-ol
• Synonyms: 4,4'-(Propane-2,2-diyl)dicyclohexanol; p,p'-DIHYDROXY-2,2-DICYCLOHEXYLPROPANE; 4,4′-Isopropylidenedicyclohexanol, mixture of isomers; 氢化双酚 A（异构体混合物）

Database IDs

• CAS Number: 80-04-6
• EC Number: 201-244-2
• MDL Number: MFCD00019334
• PubChem SID: 24865910; 162087223
• PubChem CID: 94932

CALCULATED PROPERTIES

• Acid pKa: 18.082499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8141966
• LogD (pH = 7.4): 2.8141968
• Log P: 2.8141968
• Molar Refractivity: 70.2687 cm^3
• Polarizability: 28.137695 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 230-234 °C/14 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%
• Linear Formula: (CH3)2C(C6H10OH)2

DETAILS

MP Biomedicals - 05201297

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 416517

Packaging
250 g in poly bottle