tert-butyl benzoate

• ChemBase ID: 110620
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)(C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: LYDRKKWPKKEMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl benzoate
• IUPAC Traditional name: tert-butyl benzoate
• Synonyms: tert-BUTYL BENZOATE

Database IDs

• CAS Number: 774-65-2
• PubChem SID: 162090512
• PubChem CID: 69886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0306823
• LogD (pH = 7.4): 3.0306823
• Log P: 3.0306823
• Molar Refractivity: 51.8889 cm^3
• Polarizability: 20.271439 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215737

MP Biomedicals Rare Chemical collection