3-(4-tert-butylphenyl)propanoic acid

• ChemBase ID: 18398
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(CCc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-5,7-8H,6,9H2,1-3H3,(H,14,15)
• InChIKey: BNJYANVQFVSYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-tert-butylphenyl)propanoic acid
• Synonyms: 3-(4-tert-Butyl-phenyl)-propionic acid; (4-tert-Butylbenzyl)acetic Acid; 3-(4-tert-Butylbenzene)propionic Acid; p-tert-Butyl-hydrocinnamic Acid; 3-(4-tert-butylphenyl)propanoic acid; 3-(4-tert-Butylphenyl)propionic acid; 3-(4-叔丁基苯基)丙酸

Database IDs

• CAS Number: 1208-64-6
• MDL Number: MFCD00796482
• PubChem SID: 160981705
• PubChem CID: 4962173

CALCULATED PROPERTIES

• Acid pKa: 4.965485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9552574
• LogD (pH = 7.4): 1.1980791
• Log P: 3.600619
• Molar Refractivity: 60.6325 cm^3
• Polarizability: 23.648605 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 102°C; 105 - 107°C; 95°C
• Hydrophobicity(logP): 3.729

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%