2-(3-methylbutoxy)benzoic acid

• ChemBase ID: 53566
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(C(=O)O)c(OCCC(C)C)cccc1
• Canonical SMILES: CC(CCOc1ccccc1C(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: NOKOOVDPFRWHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21023-51-8
• MDL Number: MFCD06800853
• PubChem SID: 162058329
• PubChem CID: 16641237

CALCULATED PROPERTIES

• Acid pKa: 3.7201118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3046994
• LogD (pH = 7.4): -0.21318309
• Log P: 3.0840755
• Molar Refractivity: 58.1996 cm^3
• Polarizability: 22.53857 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false