ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate

• ChemBase ID: 10332
• Molecular Formular: C14H5F23O2
• Molecular Mass: 642.1515736
• Monoisotopic Mass: 641.99222846
• SMILES: FC(C(C(C(C(C(C(C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H5F23O2/c1-2-39-3(38)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)37/h2H2,1H3
• InChIKey: UQZFWRDNDBASDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
• Synonyms: Ethyl perfluoro-n-dodecanoate; Ethyl perfluorododecanoate 97%

Database IDs

• CAS Number: 158607-41-1
• MDL Number: MFCD00236676
• PubChem SID: 160973639
• PubChem CID: 2737217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.418112
• LogD (pH = 7.4): 8.418112
• Log P: 8.418112
• Molar Refractivity: 69.8516 cm^3
• Polarizability: 27.678375 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 96°C/9mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false