methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

• ChemBase ID: 42631
• Molecular Formular: C18H28O3
• Molecular Mass: 292.41312
• Monoisotopic Mass: 292.20384476
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)OC)O
• Canonical SMILES: COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
• InChIKey: PXMJCECEFTYEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
• Synonyms: Methyl 3-[3,5-di(tert-butyl)-4-hydroxyphenyl]-propanoate; methyl 3-[3,5-di(tert-butyl)-4-hydroxyphenyl]propanoate; methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

Database IDs

• CAS Number: 6386-38-5
• MDL Number: MFCD00210461
• PubChem SID: 162047394
• PubChem CID: 62603

CALCULATED PROPERTIES

• Acid pKa: 10.754007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.988002
• LogD (pH = 7.4): 4.987813
• Log P: 4.988004
• Molar Refractivity: 86.0484 cm^3
• Polarizability: 33.637238 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 65 °C; 64-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%