ethyl 2-(tert-butoxy)acetate

• ChemBase ID: 246088
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(COC(C)(C)C)OCC
• Canonical SMILES: CCOC(=O)COC(C)(C)C
• InChI: InChI=1S/C8H16O3/c1-5-10-7(9)6-11-8(2,3)4/h5-6H2,1-4H3
• InChIKey: NNNKTGUIDUXZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tert-butoxy)acetate
• IUPAC Traditional name: ethyl 2-(tert-butoxy)acetate
• Synonyms: ethyl 2-(tert-butoxy)acetate

Database IDs

• MDL Number: MFCD11196077
• PubChem SID: 164301998
• PubChem CID: 10997336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1591944
• LogD (pH = 7.4): 1.1591944
• Log P: 1.1591944
• Molar Refractivity: 42.4204 cm^3
• Polarizability: 16.941893 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%