ethyl 2-hydroxy-2-(oxolan-3-yl)acetate

• ChemBase ID: 275765
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(C(C1COCC1)O)OCC
• Canonical SMILES: CCOC(=O)C(C1COCC1)O
• InChI: InChI=1S/C8H14O4/c1-2-12-8(10)7(9)6-3-4-11-5-6/h6-7,9H,2-5H2,1H3
• InChIKey: ZLHNHDYYRVHBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(oxolan-3-yl)acetate
• IUPAC Traditional name: ethyl 2-hydroxy-2-(oxolan-3-yl)acetate
• Synonyms: ethyl 2-hydroxy-2-(oxolan-3-yl)acetate

Database IDs

• MDL Number: MFCD16693951
• PubChem SID: 164331675
• PubChem CID: 15415399

CALCULATED PROPERTIES

• Acid pKa: 12.396649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30716062
• LogD (pH = 7.4): -0.30716494
• Log P: -0.30716056
• Molar Refractivity: 42.2026 cm^3
• Polarizability: 16.898945 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.376

Product Information

• Purity: 95%