7-methyloctanoic acid

• ChemBase ID: 285916
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(=O)(O)CCCCCC(C)C
• Canonical SMILES: CC(CCCCCC(=O)O)C
• InChI: InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChIKey: XZOYHFBNQHPJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloctanoic acid
• IUPAC Traditional name: isononanoic acid
• Synonyms: 7-methyloctanoic acid

Database IDs

• MDL Number: MFCD00055380
• PubChem SID: 180671447
• PubChem CID: 33635

CALCULATED PROPERTIES

• Acid pKa: 5.2291803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5300756
• LogD (pH = 7.4): 0.831924
• 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%