ethyl 2,2-diethylbutanoate

• ChemBase ID: 302619
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCC(CC)(CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(CC)(CC)CC
• InChI: InChI=1S/C10H20O2/c1-5-10(6-2,7-3)9(11)12-8-4/h5-8H2,1-4H3
• InChIKey: LXVSPQCOBPFDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-diethylbutanoate
• IUPAC Traditional name: ethyl 2,2-diethylbutanoate
• Synonyms: 2,2-Diethylbutyric acid ethyl ester; Ethyl triethylacetate; Ethyl 2,2-diethylbutyrate; 2,2-二乙基丁酸乙酯

Database IDs

• CAS Number: 34666-17-6
• EC Number: 000-000-0
• MDL Number: MFCD00154424
• Beilstein Number: 1757834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4125986
• LogD (pH = 7.4): 3.4125986
• Log P: 3.4125986
• Molar Refractivity: 49.6668 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C/30mm
• Density: 0.884
• Refractive Index: 1.4055

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%