5,5-dimethylhexanoic acid

• ChemBase ID: 270520
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C(=O)(O)CCCC(C)(C)C
• Canonical SMILES: OC(=O)CCCC(C)(C)C
• InChI: InChI=1S/C8H16O2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3,(H,9,10)
• InChIKey: VBHRLSQLJDHSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylhexanoic acid
• IUPAC Traditional name: 5,5-dimethylhexanoic acid
• Synonyms: 5,5-dimethylhexanoic acid

Database IDs

• MDL Number: MFCD00046557
• PubChem SID: 164326430
• PubChem CID: 3015183

CALCULATED PROPERTIES

• Acid pKa: 5.1929708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9170926
• LogD (pH = 7.4): 0.20843874
• Log P: 2.3979623
• Molar Refractivity: 40.0973 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

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%