1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(heptafluoropropoxy)cyclohexane

• ChemBase ID: 12074
• Molecular Formular: C12F24O2
• Molecular Mass: 632.0888768
• Monoisotopic Mass: 631.95150652
• SMILES: C1(C(C(C(C(C1(F)F)(F)F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(OC1(F)C(F)(F)C(F)(OC(C(C(F)(F)F)(F)F)(F)F)C(C(C1(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C12F24O2/c13-1(14)2(15,16)7(25,37-11(33,34)5(21,22)9(27,28)29)4(19,20)8(26,3(1,17)18)38-12(35,36)6(23,24)10(30,31)32
• InChIKey: ANARGVKRHRBDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(heptafluoropropoxy)cyclohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(heptafluoropropoxy)cyclohexane
• Synonyms: Perfluoro(1,3-dipropoxycyclohexane); Perfluoro(1,3-dipropoxycyclohexane) 97%

Database IDs

• CAS Number: 400626-83-7
• MDL Number: MFCD03094119
• PubChem SID: 160975381
• PubChem CID: 2776098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.977203
• LogD (pH = 7.4): 8.977203
• Log P: 8.977203
• Molar Refractivity: 61.6386 cm^3
• Polarizability: 24.674583 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false