tert-butyl 2,2-dimethylpropanoate

• ChemBase ID: 74155
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: O(C(=O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3
• InChIKey: VXHFNALHLRWIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,2-dimethylpropanoate
• IUPAC Traditional name: tert-butyl 2,2-dimethylpropanoate
• Synonyms: tert-Butyl trimethylacetate; tert-Butyl pivalate

Database IDs

• CAS Number: 16474-43-4
• MDL Number: MFCD01861974
• PubChem SID: 162039074
• PubChem CID: 519272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7760444
• LogD (pH = 7.4): 2.7760444
• Log P: 2.7760444
• Molar Refractivity: 44.9208 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C