methyl 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: 9472
• Molecular Formular: C13H3F23O2
• Molecular Mass: 628.1249936
• Monoisotopic Mass: 627.9765784
• SMILES: FC(C(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)(F)F
• Canonical SMILES: COC(=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/C13H3F23O2/c1-38-2(37)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)36/h1H3
• InChIKey: ABNZIVVYHQYSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
• IUPAC Traditional name: methyl 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: Methyl perfluorododecanoate; Perfluorododecanoic acid methyl ester; Methyl perfluorododecanoate; Methyl perfluorododecanoate 96%; 全氟十二烷酸甲酯 96%

Database IDs

• CAS Number: 56554-52-0
• MDL Number: MFCD00236616
• PubChem SID: 160972779
• PubChem CID: 547885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.061304
• LogD (pH = 7.4): 8.061304
• Log P: 8.061304
• Molar Refractivity: 65.103 cm^3
• Polarizability: 26.105253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-56°C; 54-56°C
• Density: 1.66; 1.660

Safety Information

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

Product Information

• Purity: 96%