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

• ChemBase ID: 6648
• Molecular Formular: C8F16
• Molecular Mass: 400.0600512
• Monoisotopic Mass: 399.97445152
• SMILES: C1(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(F)C(C(C1(F)F)(F)F)(F)F
• Canonical SMILES: FC1(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(C(C1(F)F)(F)F)(F)F
• InChI: InChI=1S/C8F16/c9-1(7(19,20)21)3(11,12)2(10,8(22,23)24)5(15,16)6(17,18)4(1,13)14
• InChIKey: LOQGSOTUHASIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-bis(trifluoromethyl)cyclohexane
• IUPAC Traditional name: perfluorodimethylcyclohexane
• Synonyms: Perfluoro-1,3-dimethylcyclohexane; Perfluoro-1,3-dimethylcyclohexane, tech.; Perfluoro(1,3-dimethylcyclohexane); Decafluoro-1,3-bis(trifluoromethyl)cyclohexane; Hexadecafluoro-1,3-dimethylcyclohexane (cis+trans); Hexadecafluoro-1,3-dimethylcyclohexane; Perfluoro-1,3-dimethylcyclohexane; Perfluoro-1,3-dimethylcyclohexane; Hexadecafluoro-1,3-dimethylcyclohexane; 4,6-Bis(trifluoromethyl)-1,1,2,2,3,3,4,5,5,6-decafluorocyclohexane; Hexadecafluoro(1,3-dimethylcyclohexane); Perfluoro(1,3-dimethylcyclohexane) 90%; PERFLUORODIMETHYLCYCLOHEXANE (MIX 1,3 AND 1,4 ISOMERS); FlutecR PP3; 全氟(1,3-二甲基环己烷); 十六氟-1,3-二甲基环己烷; 十六氟-1,3-二甲基环己烷（顺反异构体混合物）; 十氟-1,3-双(三氟甲基)环己烷; 全氟-1,3-二甲基环己烷; 全氟-1,3-二甲基环己烷; 1,1,2,2,3,3,4,5,5,6-十氟代-4,6-双(三氟代甲基)环己烷

Database IDs

• CAS Number: 335-27-3
• EC Number: 206-386-9
• MDL Number: MFCD00001469
• Beilstein Number: 2064147
• PubChem SID: 160969955; 24857038; 24887161
• PubChem CID: 78975

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0818143
• LogD (pH = 7.4): 5.0818143
• Log P: 5.0818143
• Molar Refractivity: 37.8922 cm^3
• Polarizability: 15.349893 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -55 °C(lit.); -55°C; -70°C; -70°C
• Boiling Point: 101-102 °C(lit.); 101-102°C; 101-102°C; 102°C
• Density: 1.82; 1.828; 1.828 g/mL at 25 °C(lit.); 1.85 g/mL at 20 °C(lit.)
• Refractive Index: 1.2895; 1.2908; 1.3; 1.3000; n20/D 1.3(lit.)
• Vapor Density: 14 (vs air)

Safety Information

• Storage Warning: Irritant; Non-hazardous
• RTECS: GV4990000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ~80% (GC); 80%; 80+%; 98%; tech. 80%, remainder other fluorocarbons
• Grade: technical; technical grade
• Linear Formula: C6F10(CF3)2

DETAILS

MP Biomedicals - 05205489

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 282316

Packaging
50, 250 g in glass bottle