3-(3-methylbutoxy)benzoic acid

• ChemBase ID: 16181
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(c1cc(OCCC(C)C)ccc1)O
• Canonical SMILES: CC(CCOc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)6-7-15-11-5-3-4-10(8-11)12(13)14/h3-5,8-9H,6-7H2,1-2H3,(H,13,14)
• InChIKey: HOCWIVDRDZHCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05819797
• PubChem SID: 160979488
• PubChem CID: 4779154

CALCULATED PROPERTIES

• Acid pKa: 3.8385603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4191135
• LogD (pH = 7.4): -0.16017307
• Log P: 3.0840755
• Molar Refractivity: 58.1996 cm^3
• Polarizability: 22.536364 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