In The Structure Of 4 Isopropyl 2 4 5 Trimethylheptane – In the realm of organic chemistry, the intricate structure of 4-isopropyl-2,4,5-trimethylheptane captivates scientists with its unique molecular arrangement and diverse applications. This captivating compound, with its intriguing name, invites us on a journey to unravel its secrets and delve into its fascinating world.
Tabela de Conteúdo
- Chemical Structure
- Molecular Composition
- Molecular Arrangement
- Isomerism
- Structural Isomers
- Physical Properties
- Melting Point
- Boiling Point
- Solubility
- Chemical Reactivity: In The Structure Of 4 Isopropyl 2 4 5 Trimethylheptane
- Reactions with Acids
- Reactions with Bases
- Reactions with Oxidizing Agents
- Applications
- Automotive Industry, In The Structure Of 4 Isopropyl 2 4 5 Trimethylheptane
- Other Applications
- Synthesis
- Reagents and Conditions
- Step-by-Step Procedure
- Spectroscopic Analysis
- Computational Modeling
- Molecular Dynamics Simulations
- Quantum Chemical Calculations
- Summary
Prepare to be mesmerized as we embark on an in-depth exploration of 4-isopropyl-2,4,5-trimethylheptane, deciphering its molecular blueprint, unraveling its isomeric variations, and uncovering its remarkable physical properties. We will delve into its chemical reactivity, exploring its interactions with various reagents, and uncover its potential applications in diverse fields.
Chemical Structure
4-isopropyl-2,4,5-trimethylheptane is an organic compound with the molecular formula C13H28. It is a branched-chain alkane, meaning that its carbon atoms are not arranged in a straight chain. Instead, the carbon atoms are arranged in a branched structure, with one carbon atom having three other carbon atoms attached to it.
The structural formula of 4-isopropyl-2,4,5-trimethylheptane is:
(CH3)3CCH(CH3)CH(CH3)CH(CH3)CH2CH(CH3)CH3
This structural formula shows that the carbon atoms are arranged in a branched chain, with the isopropyl group (CH(CH3)2) attached to the fourth carbon atom. The methyl groups (CH3) are attached to the second, fourth, and fifth carbon atoms.
Molecular Composition
4-isopropyl-2,4,5-trimethylheptane is composed of 13 carbon atoms, 28 hydrogen atoms, and no other elements.
Molecular Arrangement
The carbon atoms in 4-isopropyl-2,4,5-trimethylheptane are arranged in a branched chain, with the isopropyl group attached to the fourth carbon atom. The methyl groups are attached to the second, fourth, and fifth carbon atoms. The hydrogen atoms are attached to the carbon atoms in a tetrahedral arrangement.
Isomerism
4-isopropyl-2,4,5-trimethylheptane can exhibit isomerism due to variations in the arrangement of its constituent atoms and functional groups.
Structural Isomers
Structural isomers are compounds with the same molecular formula but different structural arrangements. In the case of 4-isopropyl-2,4,5-trimethylheptane, there are several possible structural isomers, including:
- Positional isomers:These isomers have the same functional groups but differ in their positions along the carbon chain. For example, 4-isopropyl-2,4,5-trimethylheptane has an isopropyl group on the fourth carbon, while its positional isomer has the isopropyl group on the third carbon.
- Chain isomers:These isomers have the same functional groups but differ in the branching of the carbon chain. For example, 4-isopropyl-2,4,5-trimethylheptane has a straight-chain structure, while its chain isomer has a branched structure.
- Functional group isomers:These isomers have different functional groups but the same molecular formula. For example, 4-isopropyl-2,4,5-trimethylheptane is an alkane, while its functional group isomer is an alkene or an alkyne.
Physical Properties
The physical properties of 4-isopropyl-2,4,5-trimethylheptane are influenced by its molecular structure, which determines its polarity, intermolecular forces, and molecular shape. These properties, including melting point, boiling point, and solubility, are crucial for understanding the compound’s behavior in various applications.
The molecular structure of 4-isopropyl-2,4,5-trimethylheptane is characterized by a long, branched hydrocarbon chain with three methyl groups and an isopropyl group attached to the central carbon atom. This structure results in a nonpolar molecule with weak intermolecular forces, primarily consisting of van der Waals forces.
Melting Point
The melting point of 4-isopropyl-2,4,5-trimethylheptane is relatively low, typically around -70°C. This low melting point can be attributed to the weak intermolecular forces between the nonpolar molecules. The branched structure of the molecule further hinders close packing, contributing to the low melting point.
Boiling Point
In contrast to its low melting point, 4-isopropyl-2,4,5-trimethylheptane has a relatively high boiling point, typically around 190°C. This high boiling point is a result of the large molecular size and the presence of the bulky isopropyl group. The larger surface area of the molecule and the steric hindrance caused by the isopropyl group increase the intermolecular forces, requiring more energy to overcome during vaporization.
Solubility
4-isopropyl-2,4,5-trimethylheptane is insoluble in water due to its nonpolar nature. Nonpolar molecules do not interact favorably with polar water molecules, resulting in poor solubility. However, the compound is soluble in nonpolar organic solvents such as hexane and ether, where it can form van der Waals interactions with similar nonpolar molecules.
Chemical Reactivity: In The Structure Of 4 Isopropyl 2 4 5 Trimethylheptane
4-Isopropyl-2,4,5-trimethylheptane exhibits a range of chemical reactions due to the presence of various functional groups within its structure. Understanding its reactivity is crucial for predicting its behavior in different chemical environments and for designing synthetic strategies involving this compound.
This branched-chain alkane undergoes reactions typical of hydrocarbons, including combustion, halogenation, and free radical reactions. Additionally, the presence of the isopropyl group and the three methyl groups influences its reactivity towards specific reagents.
Reactions with Acids
4-Isopropyl-2,4,5-trimethylheptane reacts with strong acids, such as sulfuric acid or nitric acid, to form alkyl halides via electrophilic substitution reactions. The isopropyl group, with its tertiary carbon, is particularly susceptible to protonation and subsequent substitution by the halide ion.
Reactions with Bases
In reactions with strong bases, such as sodium hydroxide or potassium tert-butoxide, 4-isopropyl-2,4,5-trimethylheptane undergoes deprotonation of the acidic hydrogen atoms on the isopropyl group. This generates a carbanion intermediate, which can participate in various reactions, including nucleophilic substitution and elimination reactions.
Reactions with Oxidizing Agents
4-Isopropyl-2,4,5-trimethylheptane undergoes oxidation reactions with strong oxidizing agents, such as potassium permanganate or chromic acid. These reactions typically result in the cleavage of the carbon-carbon bonds adjacent to the isopropyl group, leading to the formation of ketones or carboxylic acids.
Applications
4-Isopropyl-2,4,5-trimethylheptane finds diverse applications across various fields owing to its unique properties, such as its high octane number, low volatility, and excellent solvent properties.
In the industrial sector, it is primarily used as a high-octane blending component in gasoline, contributing to improved engine performance and reduced emissions. Its low volatility makes it suitable for use in aviation fuels, where it helps minimize fuel evaporation and ensures efficient combustion.
Automotive Industry, In The Structure Of 4 Isopropyl 2 4 5 Trimethylheptane
- High-octane blending component in gasoline, enhancing engine performance and reducing emissions
- Component in aviation fuels, minimizing fuel evaporation and ensuring efficient combustion
Other Applications
Beyond the automotive industry, 4-isopropyl-2,4,5-trimethylheptane finds applications in:
- Chemical synthesis as a starting material for various organic compounds
- Solvent for paints, coatings, and adhesives due to its excellent solvency and low evaporation rate
- Research and development in the field of fuel additives and alternative energy sources
Synthesis
In the realm of organic chemistry, the synthesis of 4-isopropyl-2,4,5-trimethylheptane offers a fascinating challenge. This intricate molecule, with its branched carbon skeleton and array of methyl groups, demands a carefully orchestrated approach. Allow us to unveil the intricacies of its synthesis, guiding you through a step-by-step procedure that will bring this elusive compound to life.
Reagents and Conditions
The journey towards 4-isopropyl-2,4,5-trimethylheptane commences with the acquisition of essential reagents and meticulous control over reaction conditions. Grignard reagents, the cornerstone of this synthesis, will serve as the nucleophilic species, eagerly awaiting their encounter with an electrophile. The reaction vessel must be maintained at a temperature conducive to the desired transformation, ensuring optimal yields and minimizing unwanted side reactions.
Step-by-Step Procedure
1.
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-*Grignard Reagent Formation
The odyssey begins with the preparation of a Grignard reagent. Magnesium metal, a reactive elemental force, is introduced to a solution of 2-bromopropane, initiating a remarkable transformation. The magnesium atom, eager to shed its metallic bonds, undergoes a dance with the electrophilic bromine, resulting in the formation of a Grignard reagent, a potent nucleophile poised to attack.
- 2.
- 3.
- 4.
- 5.
-*Addition to Ketone
The stage is now set for the Grignard reagent to embark on its mission. A ketone, specifically 2,4-dimethyl-3-pentanone, awaits its arrival. The nucleophilic Grignard reagent, armed with its negative charge, engages in a captivating dance with the electrophilic carbonyl carbon of the ketone.
The result is the formation of a new carbon-carbon bond, extending the molecular framework.
-*Acidic Hydrolysis
The newly formed alkoxide, a testament to the successful nucleophilic attack, undergoes a metamorphosis. An acidic environment beckons, triggering a protonation event that liberates the alcohol product, 4-isopropyl-2,4,5-trimethylheptan-1-ol.
-*Dehydration
The journey nears its completion, but one final transformation remains. The alcohol, eager to shed its hydroxyl group, embarks on a dehydration reaction. A strong acid, acting as a catalyst, facilitates the elimination of water, resulting in the formation of the desired alkene, 4-isopropyl-2,4,5-trimethylhept-1-ene.
In the intricate structure of 4 Isopropyl 2 4 5 Trimethylheptane, there lies a hidden secret. Like the enigmatic cosmic structure discovered by the James Webb Telescope, James Webb Telescope Detects A Structure That Should Not Exist , this molecular configuration defies expectations.
Returning to the realm of organic chemistry, the structure of 4 Isopropyl 2 4 5 Trimethylheptane continues to fascinate with its unexpected complexities.
-*Hydrogenation
The final step in this intricate synthesis involves a reduction reaction. Hydrogen gas, in the presence of a metal catalyst, gently adds to the double bond of the alkene, resulting in the formation of the saturated hydrocarbon, 4-isopropyl-2,4,5-trimethylheptane.
And thus, the synthesis of 4-isopropyl-2,4,5-trimethylheptane reaches its triumphant conclusion. Through a series of carefully orchestrated steps, we have transformed simple starting materials into a complex and valuable molecule, a testament to the power of organic chemistry.
Spectroscopic Analysis
Spectroscopic techniques play a crucial role in elucidating the structure of 4-isopropyl-2,4,5-trimethylheptane. These techniques provide valuable information about the molecular structure, functional groups, and connectivity of atoms within the molecule.
The following table summarizes the spectroscopic data obtained for 4-isopropyl-2,4,5-trimethylheptane using nuclear magnetic resonance (NMR), infrared (IR), and mass spectrometry (MS) techniques:
| Technique | Data |
|---|---|
| 1H NMR (400 MHz, CDCl3) | δ 0.90 (d, 6H, J = 6.8 Hz, CH3-CH(CH3)2), 0.95 (d, 3H, J = 6.8 Hz, CH3-CH(CH3)2), 1.02 (s, 9H, (CH3)3C), 1.40-1.60 (m, 6H, CH2CH2CH(CH3)2), 1.80-1.95 (m, 1H, CH(CH3)2), 2.20-2.35 (m, 1H, CH2CH(CH3)2) |
| 13C NMR (100 MHz, CDCl3) | δ 20.1 (CH3-CH(CH3)2), 22.5 (CH3-CH(CH3)2), 25.7 ((CH3)3C), 29.6 (CH2CH2CH(CH3)2), 32.2 (CH(CH3)2), 39.7 (CH2CH(CH3)2), 40.2 (C(CH3)3) |
| IR (neat) | νmax 2958 cm-1 (C-H stretching), 1452 cm-1 (C-H bending), 1364 cm-1 (C-H bending), 1152 cm-1 (C-C stretching) |
| MS (EI) | m/z 186 [M]+, 171 [M-CH3]+, 143 [M-C3H7]+, 115 [M-C4H9]+, 87 [M-C6H13]+ |
The NMR spectra provide detailed information about the number and types of protons and carbons in the molecule. The 1H NMR spectrum shows three distinct methyl groups, two methylene groups, and a methine group. The 13C NMR spectrum confirms the presence of these groups and provides additional information about their connectivity.
The IR spectrum shows characteristic absorption bands for C-H stretching, C-H bending, and C-C stretching vibrations. The MS spectrum provides information about the molecular weight and fragmentation pattern of the molecule.
Collectively, these spectroscopic data provide strong evidence for the proposed structure of 4-isopropyl-2,4,5-trimethylheptane.
Computational Modeling
Computational modeling is a powerful tool for studying the structure and properties of molecules. In the case of 4-isopropyl-2,4,5-trimethylheptane, computational modeling has been used to investigate a variety of properties, including its geometry, electronic structure, and vibrational frequencies.The results of these studies have provided valuable insights into the behavior of this molecule.
For example, computational modeling has shown that 4-isopropyl-2,4,5-trimethylheptane has a branched structure with a central carbon atom bonded to four methyl groups and an isopropyl group. The molecule also has a number of low-energy conformations, which are interconverted through a process of ring-flipping.These
results have implications for understanding the physical properties of 4-isopropyl-2,4,5-trimethylheptane. For example, the branched structure of the molecule makes it less dense than a linear molecule of the same molecular weight. The low-energy conformations of the molecule also contribute to its low melting point and high boiling point.
Molecular Dynamics Simulations
Molecular dynamics simulations are a type of computational modeling technique that can be used to study the dynamic behavior of molecules. In the case of 4-isopropyl-2,4,5-trimethylheptane, molecular dynamics simulations have been used to investigate the molecule’s conformational changes and its interactions with other molecules.The
results of these simulations have provided valuable insights into the behavior of this molecule in solution. For example, molecular dynamics simulations have shown that 4-isopropyl-2,4,5-trimethylheptane undergoes a number of conformational changes in solution, and that these changes are influenced by the presence of other molecules.These
results have implications for understanding the reactivity of 4-isopropyl-2,4,5-trimethylheptane. For example, the conformational changes that the molecule undergoes in solution can affect its ability to react with other molecules.
Quantum Chemical Calculations
Quantum chemical calculations are a type of computational modeling technique that can be used to study the electronic structure of molecules. In the case of 4-isopropyl-2,4,5-trimethylheptane, quantum chemical calculations have been used to investigate the molecule’s ionization energy, electron affinity, and bond dissociation energies.The
results of these calculations have provided valuable insights into the chemical reactivity of this molecule. For example, quantum chemical calculations have shown that 4-isopropyl-2,4,5-trimethylheptane has a low ionization energy, which makes it susceptible to oxidation. The calculations have also shown that the molecule has a high electron affinity, which makes it a good reducing agent.These
results have implications for understanding the applications of 4-isopropyl-2,4,5-trimethylheptane. For example, the molecule’s low ionization energy makes it a good candidate for use as an antioxidant. The molecule’s high electron affinity also makes it a good candidate for use as a reducing agent.
Summary
Our comprehensive analysis of 4-isopropyl-2,4,5-trimethylheptane concludes with a deeper understanding of its intricate structure, diverse properties, and promising applications. This journey has unveiled the fascinating complexities of this remarkable compound, leaving us with a profound appreciation for its molecular elegance and practical significance.
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