3-propylhexanoic acid

• ChemBase ID: 246297
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(=O)(CC(CCC)CCC)O
• Canonical SMILES: CCCC(CC(=O)O)CCC
• InChI: InChI=1S/C9H18O2/c1-3-5-8(6-4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChIKey: VSWVHHCWUCZFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylhexanoic acid
• IUPAC Traditional name: 3-propylhexanoic acid
• Synonyms: 3-propylhexanoic acid

Database IDs

• MDL Number: MFCD01723298
• PubChem SID: 164302207
• PubChem CID: 212838

CALCULATED PROPERTIES

• Acid pKa: 5.2253346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5275702
• LogD (pH = 7.4): 0.8282663
• Log P: 2.9870524
• Molar Refractivity: 44.8242 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%