4-pentylbicyclo[2.2.2]octan-1-ol

• ChemBase ID: 158637
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: CCCCCC12CCC(CC1)(CC2)O
• Canonical SMILES: CCCCCC12CCC(CC1)(CC2)O
• InChI: InChI=1S/C13H24O/c1-2-3-4-5-12-6-9-13(14,10-7-12)11-8-12/h14H,2-11H2,1H3
• InChIKey: GXILFILMRJBMSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbicyclo[2.2.2]octan-1-ol
• IUPAC Traditional name: 4-pentylbicyclo[2.2.2]octan-1-ol
• Synonyms: 4-Pentylbicyclo[2.2.2]octan-1-ol

Database IDs

• CAS Number: 76921-55-6
• MDL Number: MFCD00192384
• PubChem SID: 162252773
• PubChem CID: 3305507

CALCULATED PROPERTIES

• Acid pKa: 19.326874
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5408387
• LogD (pH = 7.4): 3.5408387
• Log P: 3.5408387
• Molar Refractivity: 59.4622 cm^3
• Polarizability: 23.84617 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H24O

DETAILS

Sigma Aldrich - 393371

Packaging
5 g in glass bottle