ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

• ChemBase ID: 8229
• Molecular Formular: C9H5F13O2
• Molecular Mass: 392.1140416
• Monoisotopic Mass: 392.00819626
• SMILES: C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
• InChIKey: ZESCSNXJAROIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• Synonyms: Ethyl perfluoroheptanoate; Ethyl tridecafluoroheptanoate; Ethyl perfluoroheptanoate 98%

Database IDs

• CAS Number: 41430-70-0
• MDL Number: MFCD00039242
• PubChem SID: 160971536
• PubChem CID: 526468

CALCULATED PROPERTIES

• Polarizability: 18.132097 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9148984
• LogD (pH = 7.4): 4.9148984
• Log P: 4.9148984
• Molar Refractivity: 46.5116 cm^3

PROPERTIES

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 98%