2,4-bis(propan-2-yl)benzoic acid

• ChemBase ID: 246769
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1(c(C(=O)O)ccc(c1)C(C)C)C(C)C
• Canonical SMILES: CC(c1cc(ccc1C(=O)O)C(C)C)C
• InChI: InChI=1S/C13H18O2/c1-8(2)10-5-6-11(13(14)15)12(7-10)9(3)4/h5-9H,1-4H3,(H,14,15)
• InChIKey: JMDVEMBKUWIWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2,4-diisopropylbenzoic acid
• Synonyms: 2,4-diisopropylbenzoic acid

Database IDs

• CAS Number: 108961-55-3
• MDL Number: MFCD06655349
• PubChem SID: 164302679
• PubChem CID: 4961969

CALCULATED PROPERTIES

• Acid pKa: 4.045548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6550434
• LogD (pH = 7.4): 0.98848236
• Log P: 4.120847
• Molar Refractivity: 61.6958 cm^3
• Polarizability: 23.543402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.639

Product Information

• Purity: 95%