3-(2-methylpropoxy)benzoic acid

• ChemBase ID: 25652
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(c1cc(OCC(C)C)ccc1)O
• Canonical SMILES: CC(COc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: HNFBIJQQSNTRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)benzoic acid
• IUPAC Traditional name: 3-(2-methylpropoxy)benzoic acid
• Synonyms: 3-Isobutoxybenzoic acid

Database IDs

• MDL Number: MFCD01993662
• PubChem SID: 160988959
• PubChem CID: 841792

CALCULATED PROPERTIES

• Acid pKa: 3.8384995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0524397
• LogD (pH = 7.4): -0.5268173
• Log P: 2.7174606
• Molar Refractivity: 53.5216 cm^3
• Polarizability: 20.698092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%