2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetic acid

• ChemBase ID: 79468
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: O=C(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O
• Canonical SMILES: OC(=O)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H24O3/c1-15(2,3)11-7-10(9-13(17)18)8-12(14(11)19)16(4,5)6/h7-8,19H,9H2,1-6H3,(H,17,18)
• InChIKey: QLMGIWHWWWXXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-di-tert-butyl-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3,5-di-tert-butyl-4-hydroxyphenyl)acetic acid
• Synonyms: 2-[3,5-di(tert-butyl)-4-hydroxyphenyl]acetic acid; 3,5-Di-tert-butyl-4-hydroxyphenylacetic acid; 3,5-二叔丁基-4-羟基苯乙酸

Database IDs

• CAS Number: 1611-03-6
• MDL Number: MFCD00156138
• PubChem SID: 162044231
• PubChem CID: 2775110

CALCULATED PROPERTIES

• Acid pKa: 4.6762295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5139074
• LogD (pH = 7.4): 1.7358787
• Log P: 4.3975415
• Molar Refractivity: 76.6783 cm^3
• Polarizability: 29.695564 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%; 98%