methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate

• ChemBase ID: 9482
• Molecular Formular: C15H3F27O2
• Molecular Mass: 728.1400064
• Monoisotopic Mass: 727.97019128
• SMILES: C(C(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)(C(F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(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)(F)F)(F)F
• InChI: InChI=1S/C15H3F27O2/c1-44-2(43)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1H3
• InChIKey: DRRCLKOIEBNFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosafluorotetradecanoate
• Synonyms: Methyl perfluorotetradecanoate; Perfluorodecanoic acid methyl ester; Methyl perfluorotetradecanoate; Methyl perfluorotetradecanoate 96%; 全氟十四烷酸甲酯

Database IDs

• CAS Number: 203302-99-2
• MDL Number: MFCD00236620
• PubChem SID: 160972789
• PubChem CID: 2769340

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.462589
• LogD (pH = 7.4): 9.462589
• Log P: 9.462589
• Molar Refractivity: 74.439 cm^3
• Polarizability: 29.937214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98°C; 95-98°C

Safety Information

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

Product Information

• Purity: 96%