ethyl 4-(acetyloxy)butanoate

• ChemBase ID: 168384
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CCOC(=O)CCCOC(=O)C
• Canonical SMILES: CCOC(=O)CCCOC(=O)C
• InChI: InChI=1S/C8H14O4/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
• InChIKey: KMPQIYXXLIFPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(acetyloxy)butanoate
• IUPAC Traditional name: ethyl 4-(acetyloxy)butanoate
• Synonyms: 4-(Acetyloxy)butanoic Acid Ethyl Ester; 4-Acetoxybutyric Acid Ethyl Ester; Ethyl 4-(Acetyloxy)butyrate; Ethyl 4-Acetoxybutyrate; Ethyl 4-Acetoxybutanoate

Database IDs

• CAS Number: 25560-91-2
• PubChem SID: 162262516
• PubChem CID: 4340980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4289076
• LogD (pH = 7.4): 0.4289076
• Log P: 0.4289076
• Molar Refractivity: 42.4695 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Clear Colourless Liquid
• Boiling Point: 105-108°C@6mmHg.