ethyl 3-hydroxy-3-methylbutanoate

• ChemBase ID: 285018
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(C(=O)OCC)C(O)(C)C
• Canonical SMILES: CCOC(=O)CC(O)(C)C
• InChI: InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3
• InChIKey: HKEDUIGHSRRIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-3-methylbutanoate
• IUPAC Traditional name: ethyl 3-hydroxy-3-methylbutanoate
• Synonyms: ethyl 3-hydroxy-3-methylbutanoate

Database IDs

• MDL Number: MFCD16749012
• PubChem SID: 180670549
• PubChem CID: 87537

CALCULATED PROPERTIES

• Acid pKa: 15.129633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3962727
• LogD (pH = 7.4): 0.39627266
• Log P: 0.3962727
• Molar Refractivity: 37.62 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.764

Product Information

• Purity: 95%