ethyl 4,4-diethoxy-2-methylbutanoate

• ChemBase ID: 285341
• Molecular Formular: C11H22O4
• Molecular Mass: 218.28998
• Monoisotopic Mass: 218.15180918
• SMILES: C(=O)(C(CC(OCC)OCC)C)OCC
• Canonical SMILES: CCOC(CC(C(=O)OCC)C)OCC
• InChI: InChI=1S/C11H22O4/c1-5-13-10(14-6-2)8-9(4)11(12)15-7-3/h9-10H,5-8H2,1-4H3
• InChIKey: ZZRDYXBGXJBMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-diethoxy-2-methylbutanoate
• IUPAC Traditional name: ethyl 4,4-diethoxy-2-methylbutanoate
• Synonyms: ethyl 4,4-diethoxy-2-methylbutanoate

Database IDs

• MDL Number: MFCD22196688
• PubChem SID: 180670872
• PubChem CID: 13735299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.937712
• LogD (pH = 7.4): 1.937712
• Log P: 1.937712
• Molar Refractivity: 58.0324 cm^3
• Polarizability: 23.165169 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%