4-propylcyclohexan-1-ol

• ChemBase ID: 79447
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: OC1CCC(CC1)CCC
• Canonical SMILES: CCCC1CCC(CC1)O
• InChI: InChI=1S/C9H18O/c1-2-3-8-4-6-9(10)7-5-8/h8-10H,2-7H2,1H3
• InChIKey: YVPZFPKENDZQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propylcyclohexan-1-ol
• IUPAC Traditional name: 4-propylcyclohexan-1-ol
• Synonyms: 1-Hydroxy-4-propylcyclohexane; 4-Propylcyclohexan-1-ol

Database IDs

• CAS Number: 52204-65-6
• MDL Number: MFCD00091618
• PubChem SID: 162044210
• PubChem CID: 2775094

CALCULATED PROPERTIES

• Acid pKa: 18.082523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4568498
• LogD (pH = 7.4): 2.4568498
• Log P: 2.4568498
• Molar Refractivity: 43.0261 cm^3
• Polarizability: 17.201416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant