2-(3-methylbutoxy)propanoic acid

• ChemBase ID: 264673
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(C(OCCC(C)C)C)O
• Canonical SMILES: CC(C(=O)O)OCCC(C)C
• InChI: InChI=1S/C8H16O3/c1-6(2)4-5-11-7(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChIKey: VQNVWLSAOXQIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutoxy)propanoic acid
• IUPAC Traditional name: 2-(3-methylbutoxy)propanoic acid
• Synonyms: 2-(3-methylbutoxy)propanoic acid

Database IDs

• MDL Number: MFCD09936320
• PubChem SID: 164320583
• PubChem CID: 24697559

CALCULATED PROPERTIES

• Acid pKa: 4.4225426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67139375
• LogD (pH = 7.4): -1.0883075
• Log P: 1.7822151
• Molar Refractivity: 42.0132 cm^3
• Polarizability: 16.697071 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.904

Product Information

• Purity: 95%