3-[3-tert-butyl-5-(2-methylpropyl)phenyl]propanoic acid

• ChemBase ID: 297131
• Molecular Formular: C17H26O2
• Molecular Mass: 262.38714
• Monoisotopic Mass: 262.19328007
• SMILES: CC(C)Cc1cc(cc(c1)C(C)(C)C)CCC(=O)O
• Canonical SMILES: CC(Cc1cc(CCC(=O)O)cc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H26O2/c1-12(2)8-14-9-13(6-7-16(18)19)10-15(11-14)17(3,4)5/h9-12H,6-8H2,1-5H3,(H,18,19)
• InChIKey: RJVMRXKAODWTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-tert-butyl-5-(2-methylpropyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-tert-butyl-5-(2-methylpropyl)phenyl]propanoic acid
• Synonyms: 3-(3,5-Di-tert-butylphenyl)propionic acid

Database IDs

• CAS Number: 42288-01-7
• MDL Number: MFCD09258906
• PubChem SID: 180682662
• PubChem CID: 73995148

CALCULATED PROPERTIES

• Acid pKa: 5.11207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7535686
• LogD (pH = 7.4): 3.0242496
• Log P: 5.290197
• Molar Refractivity: 79.4243 cm^3
• Polarizability: 30.945665 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 103-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%