ethyl 4-ethoxybutanoate

• ChemBase ID: 149218
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CCOCCCC(=O)OCC
• Canonical SMILES: CCOCCCC(=O)OCC
• InChI: InChI=1S/C8H16O3/c1-3-10-7-5-6-8(9)11-4-2/h3-7H2,1-2H3
• InChIKey: NQYKGEPHDRUFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-ethoxybutanoate
• IUPAC Traditional name: ethyl 4-ethoxybutanoate
• Synonyms: Ethyl 4-ethoxybutyrate; 乙基-4-乙氧基丁酸

Database IDs

• CAS Number: 26448-91-9
• MDL Number: MFCD01863651
• PubChem SID: 24873484; 162243386
• PubChem CID: 4424983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9877167
• LogD (pH = 7.4): 0.9877167
• Log P: 0.9877167
• Molar Refractivity: 42.8178 cm^3
• Polarizability: 16.941893 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-186 °C(lit.)
• Density: 0.928 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5O(CH2)3CO2C2H5

DETAILS

Sigma Aldrich - 510238

Packaging
5 g in glass bottle