4-(3-methylbutoxy)benzoic acid

• ChemBase ID: 16179
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)O
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C12H16O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: YNYYRDUFMDDJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)benzoic acid
• IUPAC Traditional name: 4-(3-methylbutoxy)benzoic acid
• Synonyms: 4-(Isopentyloxy)benzenecarboxylic acid; 4-(3-Methylbutoxy)benzoic acid; 4-(Isopentyloxy)benzoic acid; 4-(3-Methyl-butoxy)-benzoic acid

Database IDs

• CAS Number: 2910-85-2
• MDL Number: MFCD01814579
• PubChem SID: 160979486
• PubChem CID: 251293

CALCULATED PROPERTIES

• Acid pKa: 4.36248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9177711
• LogD (pH = 7.4): 0.16743693
• Log P: 3.0840755
• Molar Refractivity: 58.1996 cm^3
• Polarizability: 22.535822 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C
• Hydrophobicity(logP): 4.01

Safety Information

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

Product Information

• Purity: >95%; 95%