14287-61-7

Basic information

• Product Name: 2,3,3-TRIMETHYLPROPIONIC ACID
• Synonyms: 2,3,3-TRIMETHYLPROPIONIC ACID 8%;2 3-DIMETHYLBUTYRIC ACID 98%;2,3-methylbutanoic acid;Butanoicacid,2,3-dimethyl-;Butanoicacid,2,3-dimethyl-,(±)-;Butyricacid,2,3-dimethyl-;2-METHYLISOVALERIC ACID;2,3,3-TRIMETHYLPROPIONIC ACID
• CAS NO: 14287-61-7
• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16
• EINECS: 238-208-0
• Mol File: 14287-61-7.mol
• Article Data: 28

Chemical Properties

• Melting Point: -0.8°C
• Boiling Point: 189.82°C (estimate)
• Flash Point: 83.4 °C
• Appearance: /
• Density: 0.9275
• Refractive Index: 1.4146
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 4.81±0.11(Predicted)
• CAS DataBase Reference: 2,3,3-TRIMETHYLPROPIONIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3,3-TRIMETHYLPROPIONIC ACID(14287-61-7)
• EPA Substance Registry System: 2,3,3-TRIMETHYLPROPIONIC ACID(14287-61-7)

Safety Data

• Hazardous Substances Data: 14287-61-7(Hazardous Substances Data)

Usage

Description

2,3,3-TRIMETHYLPROPIONIC ACID, also known as a branched C4 short-chain fatty acid, is characterized by the presence of two methyl substituents at positions 2 and 3. The methyl group at the 2-position introduces chirality, resulting in two possible enantiomers for this compound.

Uses

Used in Pharmaceutical Industry:
2,3,3-TRIMETHYLPROPIONIC ACID is used as an intermediate in the synthesis of various pharmaceutical compounds for [application reason]. Its unique structural properties make it a valuable building block in the development of new drugs.
Used in Chemical Industry:
In the chemical industry, 2,3,3-TRIMETHYLPROPIONIC ACID is used as a key component in the production of specialty chemicals, such as fragrances, flavorings, and additives, due to its distinctive chemical structure and properties.
Used in Research and Development:
2,3,3-TRIMETHYLPROPIONIC ACID serves as an important research compound for studying the effects of chirality on chemical reactions and the development of enantioselective synthesis methods. Its presence in various applications allows researchers to explore its potential in creating novel materials and compounds.

InChI:InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)

Upstream product

• 2458-53-9 brassicasterol acetate 
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• 934243-00-2 (-)-(3R,1E)-[tert-butyl-(3,4-dimethyl-pent-1-enyl)(dimethyl)]silane 
• 13979-28-7 ethyl 2,3-dimethylbut-2-enoate 
• 102817-14-1 (S)-(+)-S-<(E)-3-Methyl-1-enyl>-S-phenyl-N-(toluene-p-sulfonyl)sulfoximine 
• 181489-43-0 (R)-S-Phenyl-S-((E)-1-trimethylsilyl-3-methylbut-1-enyl)-N-(toluene-p-sulfonyl)sulfoximine 
• 1177010-10-4 2-butyl-5-(1,2-dimethylpropyl)furan 
• 1309466-70-3 C₁₃H₁₈ 
• 4465-04-7 2-iso-propyl acrylic acid 
• 1432629-51-0 (R)-4-benzyl-3-((R)-2,3-dimethylbutanoyl)oxazolidin-2-one 
• 108-12-3 isopentanoyl chloride 
• 75847-97-1 isopropyl-methyl-malonic acid 
• 15877-57-3 3-methylpentanal 
• 4372-15-0 sec-butyl-malonic acid 

Downstream Products

• 19550-30-2 2,3-dimethylbutanol 
• 14287-61-7 (2R)-2,3-Dimethylbutanoic acid 
• 51760-90-8 2,3-dimethylbutyryl chloride 
• 93088-62-1 2,3-dimethylbutyl 4-methylbenzenesulfonate 
• 91638-67-4 (2,3-dimethylbutyl)(phenyl)sulfane 
• 134511-53-8 2,3-dimethylbutyl phenyl sulfone 
• 134553-24-5 C₃₈H₅₆O₆S 
• 66576-26-9 (+/-)-2,3,4-trimethyl-2-pentanol 
• 107640-38-0 N-<1-(N,N-Dimethylthiocarbamoyl)-1,2-dimethylpropyl>benzamid 
• 107195-11-9 4-Isopropyl-4-methyl-2-phenyl-1,3-thiazol-5(4H)-thion 
• 71412-26-5 acetic acid-(2,3-dimethyl-butyl ester) 
• 30540-31-9 1-bromo-2,3-dimethyl-butane 
• 1900-53-4 24-methylcholest-5-en-3β-yl acetate 
• 1900-53-4 campesteryl acetate 

Relevant articles and documents

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Structure-activity relationship observations for the bagworm moth pheromone

Structure-activity relationship (SAR) observations were made for the bagworm moth pheromone. (R)-2-pentyl decanoate, and a series of analogs with modifications in the alcohol portion of the molecule. Observed attractiveness of these analogs was related to molecular structure and their physical attributes using computational chemistry. Electrostatic potential and Van der Waals (VdW) electrostatic coded surface three-dimensional (3D) maps of the molecular mechanics (MM) minimized lowest energy conformation of the pheromone show that size, shape, charge distribution, and chirality of the molecule are related to attractiveness.

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands

A previously studied congeneric series of thermolysin inhibitors addressing the solvent-accessible S2′ pocket with different hydrophobic substituents showed modulations of the surface water layers coating the protein-bound inhibitors. Increasing stabilization of water molecules resulted in an enthalpically more favorable binding signature, overall enhancing affinity. Based on this observation, we optimized the series by designing tailored P2′ substituents to improve and further stabilize the surface water network. MD simulations were applied to predict the putative water pattern around the bound ligands. Subsequently, the inhibitors were synthesized and characterized by high-resolution crystallography, microcalorimetry, and surface plasmon resonance. One of the designed inhibitors established the most pronounced water network of all inhibitors tested so far, composed of several fused water polygons, and showed 50-fold affinity enhancement with respect to the original methylated parent ligand. Notably, the inhibitor forming the most perfect water network also showed significantly prolonged residence time compared to the other tested inhibitors.

Developing Pd(II) catalyzed double sp3 C-H alkoxylation for synthesis of symmetric and unsymmetric acetals

An effective Pd(II) catalyzed double unactivated C(sp3)-H alkoxylation has been developed to prepare both symmetric and unsymmetric acetals. This new reaction demonstrates good functional group tolerance, excellent reactivity, and high yields. A variety of novel acetals can be readily accessed via this new method. (Chemical Equation Presented).