4-pentylbicyclo[2.2.2]octane-1-carboxylic acid

• ChemBase ID: 158641
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: CCCCC[C@@]12CC[C@@](CC1)(CC2)C(=O)O
• Canonical SMILES: CCCCC[C@]12CC[C@](CC1)(CC2)C(=O)O
• InChI: InChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)/t13-,14-
• InChIKey: IAQHPZFALQQESM-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
• IUPAC Traditional name: 4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
• Synonyms: 4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid

Database IDs

• CAS Number: 73152-70-2
• MDL Number: MFCD00192383
• PubChem SID: 24864515; 162252777
• PubChem CID: 4241466

CALCULATED PROPERTIES

• Acid pKa: 4.7155786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4980881
• LogD (pH = 7.4): 1.7204655
• Log P: 4.347786
• Molar Refractivity: 63.9724 cm^3
• Polarizability: 25.565649 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °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): C14H24O2

DETAILS

Sigma Aldrich - 393363

Packaging
1, 5 g in glass bottle