ethyl 4-fluoro-6-(propanoyloxy)hexanoate

• ChemBase ID: 297073
• Molecular Formular: C11H19FO4
• Molecular Mass: 234.2645632
• Monoisotopic Mass: 234.12673731
• SMILES: CCC(=O)OCCC(CCC(=O)OCC)F
• Canonical SMILES: CCOC(=O)CCC(CCOC(=O)CC)F
• InChI: InChI=1S/C11H19FO4/c1-3-10(13)16-8-7-9(12)5-6-11(14)15-4-2/h9H,3-8H2,1-2H3
• InChIKey: LBVYKLFUQACTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluoro-6-(propanoyloxy)hexanoate
• IUPAC Traditional name: ethyl 4-fluoro-6-(propanoyloxy)hexanoate
• Synonyms: Diethyl 4-fluoroheptanedioate; 4-Fluoropimelic acid diethyl ester; Diethyl 4-fluoropimelate; 4-氟庚二酸二乙酯

Database IDs

• MDL Number: MFCD08704574
• PubChem SID: 180682604
• PubChem CID: 73995140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.45016
• LogD (pH = 7.4): 1.45016
• Log P: 1.45016
• Molar Refractivity: 56.2322 cm^3
• Polarizability: 22.338064 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87°C/0.6mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%