methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoate

• ChemBase ID: 9483
• Molecular Formular: C12H3F21O2
• Molecular Mass: 578.1174872
• Monoisotopic Mass: 577.97977196
• SMILES: FC(C(C(C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)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
• InChI: InChI=1S/C12H3F21O2/c1-35-2(34)3(13,14)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)33/h1H3
• InChIKey: CJFAZQXPXXDAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoate
• Synonyms: Methyl perfluoroundecanoate; Methyl perfluoroundecanoate 96%

Database IDs

• CAS Number: 203302-98-1
• MDL Number: MFCD00153214
• PubChem SID: 160972790
• PubChem CID: 2775491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3606615
• LogD (pH = 7.4): 7.3606615
• Log P: 7.3606615
• Molar Refractivity: 60.435 cm^3
• Polarizability: 24.189842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable
• TSCA Listed: false

Product Information

• Purity: 96%