55546-21-9

Basic information

• Product Name: 1-(hexyloxy)propan-2-ol
• Synonyms: 1-(Hexyloxy)propan-2-ol; 2-propanol, 1-(hexyloxy)-
• CAS NO: 55546-21-9
• Molecular Formula: C₉H₂₀O₂
• Molecular Weight: 160.2539
• Mol File: 55546-21-9.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 215.1°C at 760 mmHg
• Flash Point: 62.1°C
• Density: 0.883g/cm³
• Vapor Pressure: 0.0329mmHg at 25°C
• Refractive Index: 1.431
• CAS DataBase Reference: 1-(hexyloxy)propan-2-ol(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(hexyloxy)propan-2-ol(55546-21-9)
• EPA Substance Registry System: 1-(hexyloxy)propan-2-ol(55546-21-9)

Safety Data

• Hazardous Substances Data: 55546-21-9(Hazardous Substances Data)

Upstream product

• 112-25-4 2-hexyloxyethanol 
• 75-16-1 methylmagnesium bromide 
• 17597-96-5 hexyloxyethanal 
• 75-56-9 methyloxirane 
• 111-27-3 hexan-1-ol 

Relevant articles and documents

Application of ionic liquid in synthesis of propylene glycol ether and synthetic method of propylene glycol ether

The invention relates to the technical field of chemical engineering catalysis and provides application of ionic liquid in synthesis of propylene glycol ether and a synthetic method of propylene glycol ether. The ionic liquid is methyl carbonate ionic liquid and is taken as a catalyst for catalyzed synthesis of propylene glycol ether. The synthetic method of propylene glycol ether comprises the steps of adding epoxy propane and alcohol into a reactor to be in contact with the catalyst, and heating to 50-200 DEG C in a closed environment, so as to obtain propylene glycol ether, wherein the catalyst is the methyl carbonate ionic liquid. The synthetic method of propylene glycol ether is an environment-friendly synthetic process, has no special requirements on production equipment and is beneficial to industrial production and application, and the process is simple and easy to control.

Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors

Carboxylesterases are important enzymes responsible for the hydrolysis and metabolism of numerous pharmaceuticals and xenobiotics. These enzymes are potently inhibited by trifluoromethyl ketone containing (TFK) inhibitors. We demonstrated that the ketone hydration state was affected by the surrounding chemical moieties and was related to inhibitor potency, with inhibitors that favored the gem-diol conformation exhibiting greater potency. Ab initio calculations were performed to determine the energy of hydration of the ketone, and the values were correlated with esterase inhibition data for a series of carboxylesterase inhibitors. This system was examined in three different mammalian models (human liver microsomes, murine liver microsomes, and commercial porcine liver esterase) and in an insect enzyme preparation (juvenile hormone esterase). In all cases, the extent of ketone hydration was strongly correlated with biological potency. Our results showed a very strong correlation with the extent of hydration, accounting for 94% of activity for human liver microsome esterase inhibition (p 0.01). The atomic charge on the carbon atom of the carbonyl group in the TFK also strongly correlated with inhibitor potency, accounting for 94% of inhibition activity in human liver microsomes (p 0.01). In addition, we provide crystallographic evidence of intramolecular hydrogen bonding in sulfur-containing inhibitors and relate these data to gem-diol formation. This study provides insight into the mechanism of carboxylesterase inhibition and raises the possibility that inhibitors that too strongly favor the gem-diol configuration have decreased potency due to low rate of ketone formation.