ethyl 3-hydroxy-2,2-dimethylpropanoate

• ChemBase ID: 290065
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: O=C(OCC)C(C)(C)CO
• Canonical SMILES: CCOC(=O)C(CO)(C)C
• InChI: InChI=1S/C7H14O3/c1-4-10-6(9)7(2,3)5-8/h8H,4-5H2,1-3H3
• InChIKey: JBDMHPJPFPMZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-2,2-dimethylpropanoate
• IUPAC Traditional name: ethyl 3-hydroxy-2,2-dimethylpropanoate
• Synonyms: Ethyl 3-hydroxy-2,2-dimethylpropanoate

Database IDs

• CAS Number: 14002-73-4
• PubChem SID: 180675596
• PubChem CID: 274432

CALCULATED PROPERTIES

• Acid pKa: 14.893186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7981216
• LogD (pH = 7.4): 0.7981216
• Log P: 0.7981216
• Molar Refractivity: 37.6385 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%