2-butoxybenzoic acid

• ChemBase ID: 57306
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(C(=O)O)c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1C(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
• InChIKey: UABHETFCVNRGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxybenzoic acid
• IUPAC Traditional name: 2-butoxybenzoic acid
• Synonyms: 2-Butoxybenzoic acid

Database IDs

• CAS Number: 2200-81-9
• MDL Number: MFCD00778679
• PubChem SID: 162062069
• PubChem CID: 14955523

CALCULATED PROPERTIES

• Acid pKa: 3.7201288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0176967
• LogD (pH = 7.4): -0.50019515
• Log P: 2.7970564
• Molar Refractivity: 53.651 cm^3
• Polarizability: 20.700298 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