428-75-1

Basic information

• Product Name: 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97
• Synonyms: 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97
• CAS NO: 428-75-1
• Molecular Formula: C₅H₆F₆O₄
• Molecular Weight: 244.09
• Mol File: 428-75-1.mol
• Article Data: 7

Chemical Properties

• Melting Point: 97 °C (dec.)(lit.)
• Boiling Point: 384.0±37.0 °C(Predicted)
• Appearance: /
• Density: 1.821±0.06 g/cm3(Predicted)
• PKA: 9.52±0.50(Predicted)
• CAS DataBase Reference: 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97(CAS DataBase Reference)
• NIST Chemistry Reference: 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97(428-75-1)
• EPA Substance Registry System: 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97(428-75-1)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36
• WGK Germany: 3
• Hazardous Substances Data: 428-75-1(Hazardous Substances Data)

Usage

Common uses

Solvent
Blowing agent in the production of polyurethane foam

Physical state

Colorless and odorless liquid

Boiling point

High boiling point

Toxicity

Low toxicity

Purity level

97% purity, indicating a high-quality grade with few impurities

Flammability

Non-flammable

Environmental impact

Low environmental impact

Industrial applications

Suitable for various industrial applications due to its properties
These properties make 1,1,1,5,5,5-HEXAFLUORO-2,2,4,4-PENTANE-T ETROL, 97 a desirable choice for certain chemical processes and applications.

Upstream product

• 661-54-1 3,3,3-trifluoroprop-1-yne 
• 431-47-0 trifluoroacetic acid-methyl ester 
• 383-63-1 ethyl trifluoroacetate, 
• 1522-22-1 1,1,1,5,5,5-hexafluoroacetylacetone 
• 60-29-7 diethyl ether 
• 421-50-1 1,1,1-trifluoro-2-propanone 
• 86154-61-2 3-hydroperfluoro-2-pentene 

Downstream Products

• 1522-22-1 1,1,1,5,5,5-hexafluoroacetylacetone 

Relevant articles and documents

Conformational analysis and vibrational assignment of bis-gem-diol of hexafluoroacetylacetone

A complete conformational analysis of doubly-hydrated hexafluoroacetylacetone, 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraol (HFPTO), was carried out by ab initio calculations, at the density functional theory (DFT) level. According to our calculations, 10 stable conformers were obtained. The most stable conformer is stabilized by formation of two intramolecular hydrogen bond (of OHO type) in opposite directions. The calculated geometrical parameters are in agreement with the corresponding values obtained by X-ray diffraction technique. Harmonic and anharmonic vibrational frequencies of the most stable conformer and its deuterated analogue were also calculated and compared with the experimental data. Additionally the Bader theory is applied here showing that characteristics of the bond critical points (BCPs) are useful parameters to estimate the strength of intramolecular hydrogen bonding. Natural bond orbital (NBO) analysis method was performed for the investigation of the relative stability of HFPTO conformers.

Method for Producing 1,1,1,5,5,5-Hexafluoroacetylacetone

A production method of a 1,1,1,5,5,5-hexafluoroacetylacetone hydrate according to the present invention includes: step 1: step 1: obtaining a reaction mixture that contains at least 1,1,1,5,5,5-hexafluoro-3-pentyn-2-one or an equivalent thereof by reaction of a 3,3,3-trifluoropropynyl metal with a trifluoroacetate; and step 2: forming the 1,1,1,5,5,5-hexafluoroacetylacetone hydrate by contact of the reaction mixture obtained in the step 1 with water in the presence of an acid. It is possible to produce 1,1,1,5,5,5-hexafluoroacetylacetone by dehydration of the thus-formed hydrate. Thus, the production method according to the present invention is industrially applicable.

Process for purifying 1,1,1,5,5,5-hexafluoroacetylacetone

The invention relates to a process for purifying a crude 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate containing an impurity. The process includes bringing the crude 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate into contact with a poor solvent in which 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate is substantially insoluble, thereby removing the impurity from the crude 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate. Alternatively, the process includes precipitating crystals of 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate from a solution of the crude 1,1,1,5,5,5-hexafluoroacetylacetone dihydrate. Thus, it is possible to produce 1,1,1,5,5,5- hexafluoroacetylacetone dihydrate of high purity. This product makes it easy to produce 1,1,1,5,5,5-hexafluoroacetylacetone of high purity.