508-96-3

Basic information

• Product Name: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(3,3-dimethylbutyrate)
• Synonyms: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(3,3-dimethylbutyrate);21-(3,3-Dimethyl-1-oxobutoxy)-11β,17-dihydroxypregn-4-ene-3,20-dione;Hydrocortisone TBA;Hydrocortisone tebutate;Hydrocortone-TBA;[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 3,3-dimethylbutanoate;[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3,3-dimethylbutanoate;3,3-dimethylbutyric acid [2-(11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester
• CAS NO: 508-96-3
• Molecular Formula: C₂₇H₄₀O₆
• Molecular Weight: 460.6029
• EINECS: 208-090-5
• Mol File: 508-96-3.mol
• Article Data: 0

Chemical Properties

• Melting Point: 168°C
• Boiling Point: 525.41°C (rough estimate)
• Flash Point: 196°C
• Appearance: /
• Density: 1.0542 (rough estimate)
• Refractive Index: 1.6000 (estimate)
• PKA: 12.33±0.70(Predicted)
• Water Solubility: 1.42mg/L(25 oC)
• CAS DataBase Reference: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(3,3-dimethylbutyrate)(CAS DataBase Reference)
• NIST Chemistry Reference: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(3,3-dimethylbutyrate)(508-96-3)
• EPA Substance Registry System: 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(3,3-dimethylbutyrate)(508-96-3)

Safety Data

• Hazardous Substances Data: 508-96-3(Hazardous Substances Data)

Usage

Chemical structure

A synthetic derivative of the hormone cortisol, with a 3,3-dimethylbutyrate ester group attached to the 21-hydroxyl group.

Functionality

Acts as a glucocorticoid receptor agonist, meaning it activates the receptors for the steroid hormone cortisol.

Medical research

Utilized in medical research for its potential use in the treatment of various inflammatory and immune-related conditions.

Metabolic effects

Has been studied for its effects on metabolism, which may be relevant for conditions such as obesity and diabetes.

Stress response

Investigated for its impact on the stress response, which could have implications for conditions like post-traumatic stress disorder (PTSD) and chronic stress.

Pharmaceutical development

Used in the development of pharmaceutical drugs for a variety of medical applications, including anti-inflammatory and immunosuppressive medications.

Molecular weight

Approximately 464.61 g/mol

Solubility

Likely to be soluble in organic solvents such as ethanol, methanol, or acetone, but may have limited solubility in water.

Stability

Generally stable under normal laboratory conditions, but should be stored away from light, heat, and moisture to maintain its integrity.

Safety precautions

As with any synthetic compound, appropriate safety measures should be taken when handling, such as wearing gloves, using a fume hood, and following proper disposal protocols.

Legal status

The legal status of this compound may vary depending on the country or region, so it is essential to be aware of local regulations and guidelines.

Synthesis

Typically synthesized through chemical modification of the cortisol molecule, involving the introduction of the 3,3-dimethylbutyrate ester group at the 21-position.

Upstream product

• 50-23-7 HYDROCORTISONE 
• 7065-46-5 3,3-dimethylbutanoic acid chloride 

Downstream Products

• 81741-06-2 21-cortisone tert-butylacetate