1,1,1,3,3,3-hexafluoro-2,2-dimethoxypropane

• ChemBase ID: 137798
• Molecular Formular: C5H6F6O2
• Molecular Mass: 212.0903592
• Monoisotopic Mass: 212.02719875
• SMILES: COC(C(F)(F)F)(C(F)(F)F)OC
• Canonical SMILES: COC(C(F)(F)F)(C(F)(F)F)OC
• InChI: InChI=1S/C5H6F6O2/c1-12-3(13-2,4(6,7)8)5(9,10)11/h1-2H3
• InChIKey: VNKRZKNIOMOHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2,2-dimethoxypropane
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2,2-dimethoxypropane
• Synonyms: Hexafluoroacetone dimethyl ketal; 六氟丙酮二甲缩酮

Database IDs

• CAS Number: 754-50-7
• MDL Number: MFCD00192202
• PubChem SID: 162232059
• PubChem CID: 22572626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5479515
• LogD (pH = 7.4): 2.5479515
• Log P: 2.5479515
• Molar Refractivity: 29.8014 cm^3
• Polarizability: 11.213217 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 1.398 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.306(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H6F6O2