4-butoxy-3-ethoxybenzoic acid

• ChemBase ID: 37207
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1cc(cc(c1OCCCC)OCC)C(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1OCC)C(=O)O
• InChI: InChI=1S/C13H18O4/c1-3-5-8-17-11-7-6-10(13(14)15)9-12(11)16-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
• InChIKey: HEEGBVYBSCWQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-ethoxybenzoic acid
• IUPAC Traditional name: 4-butoxy-3-ethoxybenzoic acid
• Synonyms: 4-Butoxy-3-ethoxybenzoic acid; 4-Butoxy-3-ethoxy-benzoic acid

Database IDs

• CAS Number: 101268-36-4
• MDL Number: MFCD03989636
• PubChem SID: 161000514
• PubChem CID: 2243085

CALCULATED PROPERTIES

• Acid pKa: 4.1379204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6185886
• LogD (pH = 7.4): -0.07852677
• Log P: 2.9961932
• Molar Refractivity: 64.8628 cm^3
• Polarizability: 25.069704 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%