2-(propan-2-yl)pentanoic acid

• ChemBase ID: 171941
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(CC(C(C)C)C(=O)O)C
• Canonical SMILES: CCCC(C(=O)O)C(C)C
• InChI: InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: ODPKTGAWWHZBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pentanoic acid
• IUPAC Traditional name: 2-isopropylpentanoic acid
• Synonyms: 2-(propan-2-yl)pentanoic acid; 2-(1-Methylethyl)pentanoic Acid; Sodium Valproate Impurity C; rac 2-Isopropyl Pentanoic Acid (Sodium Valproate Impurity C)

Database IDs

• CAS Number: 62391-99-5
• MDL Number: MFCD09753824
• PubChem SID: 164227851
• PubChem CID: 147513

CALCULATED PROPERTIES

• Acid pKa: 5.1408014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.124442
• LogD (pH = 7.4): 0.40202305
• Log P: 2.6409016
• Molar Refractivity: 40.1967 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - I872870

A constitutional isomer of Valproic acid; a potent anticonvulsant. Sodium valproate impurity C.

REFERENCES

• Levy, R., et al.: Pharm. Res., 8, 551 (1991)
• Barton, M., et al.: Epilepsy Res., 47, 217 (1991)
• Fox, A., et al.: Pain, 105, 355 (1991)
• Archer, D., et al.: Anesth. Analg., 104, 180 (1991)