3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate

• ChemBase ID: 7266
• Molecular Formular: C12H11F13O2
• Molecular Mass: 434.1937816
• Monoisotopic Mass: 434.05514645
• SMILES: FC(C(C(C(C(C(CCOC(=O)C(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• InChI: InChI=1S/C12H11F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
• InChIKey: VEAHUEAEPJJBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylpropanoate; 1H,1H,2H,2H-Perfluorooctyl isobutanoate 97%; 1H,1H,2H,2H-Perfluorooctyl isobutyrate

Database IDs

• CAS Number: 242812-05-1
• MDL Number: MFCD01862031
• PubChem SID: 160970573
• PubChem CID: 2776312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8946834
• LogD (pH = 7.4): 5.8946834
• Log P: 5.8946834
• Molar Refractivity: 59.8561 cm^3
• Polarizability: 23.031603 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 92°C/14mm
• Refractive Index: 1.4260; 1.4346

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%