3-butoxybenzoic acid

• ChemBase ID: 25650
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1cc(OCCCC)ccc1)O
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H14O3/c1-2-3-7-14-10-6-4-5-9(8-10)11(12)13/h4-6,8H,2-3,7H2,1H3,(H,12,13)
• InChIKey: DNGXQBZMSWQUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxybenzoic acid
• IUPAC Traditional name: 3-butoxybenzoic acid
• Synonyms: 3-Butoxybenzoic acid

Database IDs

• MDL Number: MFCD01143605
• PubChem SID: 160988957
• PubChem CID: 652955

CALCULATED PROPERTIES

• Acid pKa: 3.8385627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1320966
• LogD (pH = 7.4): -0.44719103
• Log P: 2.7970564
• Molar Refractivity: 53.651 cm^3
• Polarizability: 20.698103 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false