3,5-di-tert-butylphenyl prop-2-enoate

• ChemBase ID: 52914
• Molecular Formular: C17H24O2
• Molecular Mass: 260.37126
• Monoisotopic Mass: 260.17763001
• SMILES: c1c(cc(cc1OC(=O)C=C)C(C)(C)C)C(C)(C)C
• Canonical SMILES: C=CC(=O)Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C17H24O2/c1-8-15(18)19-14-10-12(16(2,3)4)9-13(11-14)17(5,6)7/h8-11H,1H2,2-7H3
• InChIKey: GMWRUVMAYZGSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylphenyl prop-2-enoate
• IUPAC Traditional name: 3,5-di-tert-butylphenyl prop-2-enoate
• Synonyms: 3,5-Di-tert-butylphenyl acrylate

Database IDs

• MDL Number: MFCD15072119
• PubChem SID: 162057677
• PubChem CID: 46835728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.660246
• LogD (pH = 7.4): 5.660246
• Log P: 5.660246
• Molar Refractivity: 79.1699 cm^3
• Polarizability: 30.947252 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%