methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

• ChemBase ID: 98157
• Molecular Formular: C10H7F13O2
• Molecular Mass: 406.1406216
• Monoisotopic Mass: 406.02384632
• SMILES: FC(F)(C(F)(C(F)(F)C(F)(C(F)(F)C(F)(F)CCC(=O)OC)F)F)F
• Canonical SMILES: COC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H7F13O2/c1-25-4(24)2-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2-3H2,1H3
• InChIKey: RJTDDBAPCSPXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
• IUPAC Traditional name: methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
• Synonyms: Methyl 1-(perfluorohex-1-yl)propanoate; Methyl 1-(perfluorohex-1-yl)propionate; Methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

Database IDs

• CAS Number: 110260-75-8
• PubChem SID: 162084616
• PubChem CID: 13879327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5506845
• LogD (pH = 7.4): 4.5506845
• Log P: 4.5506845
• Molar Refractivity: 51.1776 cm^3
• Polarizability: 19.747112 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant