3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 34671
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)
• InChIKey: WPMYUUITDBHVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
• Synonyms: 3-[3,5-Di(tert-butyl)-4-hydroxyphenyl]-propanoic acid; 3-[3,5-di(tert-butyl)-4-hydroxyphenyl]propanoic acid; 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid; 3,5-Di-tert-butyl-4-hydroxyphenylpropionic acid; 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid; 3,5-二叔丁基-4-羟基苯基丙酸

Database IDs

• CAS Number: 20170-32-5
• EC Number: 243-556-1
• MDL Number: MFCD00017519
• PubChem SID: 160997978
• PubChem CID: 88389

CALCULATED PROPERTIES

• Acid pKa: 4.7939076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.058665
• LogD (pH = 7.4): 2.2836976
• Log P: 4.84211
• Molar Refractivity: 81.2793 cm^3
• Polarizability: 31.538666 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C; 172 - 174 °C
• Hydrophobicity(logP): 4.688

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• 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%; 95%; 98%