methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

• ChemBase ID: 97976
• Molecular Formular: C8H7F9O2
• Molecular Mass: 306.1256088
• Monoisotopic Mass: 306.03023344
• SMILES: O=C(CCC(F)(C(C(C(F)(F)F)(F)F)(F)F)F)OC
• Canonical SMILES: COC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3
• InChIKey: XNPUIKGMNMTLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
• IUPAC Traditional name: methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
• Synonyms: Methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate; Methyl 2H,2H,3H,3H-perfluoroheptanoate

Database IDs

• CAS Number: 132424-36-3
• PubChem SID: 162084453
• PubChem CID: 10542652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1493993
• LogD (pH = 7.4): 3.1493993
• Log P: 3.1493993
• Molar Refractivity: 41.8416 cm^3
• Polarizability: 15.973447 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant