Cas no 10347-88-3 (3-(tert-Butyl)hexanedioic acid)

3-(tert-Butyl)hexanedioic acid is a dicarboxylic acid derivative featuring a tert-butyl substituent at the 3-position of the hexanedioic acid backbone. This structural modification enhances steric hindrance, influencing reactivity and solubility properties compared to unsubstituted adipic acid. The tert-butyl group provides stability against thermal and oxidative degradation, making the compound suitable for applications requiring robust performance under demanding conditions. Its bifunctional carboxylic acid groups enable use as a monomer in polymer synthesis or as an intermediate in fine chemical production. The compound's balanced hydrophobicity and reactivity make it valuable in specialty materials and pharmaceutical synthesis, where controlled functionalization is critical.
3-(tert-Butyl)hexanedioic acid structure
10347-88-3 structure
Product Name:3-(tert-Butyl)hexanedioic acid
CAS No:10347-88-3
MF:C10H18O4
MW:202.247523784637
CID:48538
PubChem ID:98967
Update Time:2025-05-19

3-(tert-Butyl)hexanedioic acid Chemical and Physical Properties

Names and Identifiers

    • 3-(tert-Butyl)hexanedioic acid
    • 3-tert-Butyl-1,6-hexanedioic acid
    • 3-TERT-BUTYLADIPIC ACID
    • 3-tert-Butylhexanedioic acid
    • 2-tert-butyl-1,4-butanedicarboxylic acid
    • 3-t-Butyl-hexanedioic acid
    • 3-tert-Butyl-adipinsaeure
    • CHEBI:167756
    • CS-0335587
    • AS-10062
    • D84359
    • 3-tert-butyl-hexanedioic acid
    • UNM000000713301
    • Hexanedioic acid, 3-tert-butyl-
    • AKOS001684254
    • NS00015797
    • SCHEMBL1768940
    • 3-tert-Butylhexanedioic acid #
    • AB01315960-02
    • beta-tert-Butyl-adipic acid
    • EINECS 233-759-3
    • MFCD00020550
    • NSC 158330
    • Hexanedioic acid, 3-(1,1-dimethylethyl)-
    • 10347-88-3
    • FX4G9MGU67
    • 3-(TERT-BUTYL)-ADIPIC ACID
    • 3-(tert-Butyl)hexanedioicacid
    • NCGC00319468-01
    • J-000983
    • NSC158330
    • FT-0657193
    • 3-TERT-BUTYLADIPICACID
    • 3-(1,1-Dimethylethyl)hexanedioic acid
    • CCG-116669
    • 3-?(TERT-?BUTYL)?-?ADIPIC ACID
    • NSC-158330
    • LHSCNQRBIIDZCB-UHFFFAOYSA-N
    • DTXSID701020317
    • ALBB-026466
    • DB-059006
    • MDL: MFCD00020550
    • Inchi: 1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
    • InChI Key: LHSCNQRBIIDZCB-UHFFFAOYSA-N
    • SMILES: OC(CC(CCC(=O)O)C(C)(C)C)=O

Computed Properties

  • Exact Mass: 202.12100
  • Monoisotopic Mass: 202.121
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 6
  • Complexity: 215
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.6
  • Topological Polar Surface Area: 74.6A^2

Experimental Properties

  • Color/Form: Not available
  • Density: 1.103
  • Melting Point: 112-115 oC
  • Boiling Point: 352.4±15.0°C at 760 mmHg
  • Flash Point: 213 °C
  • Refractive Index: 1.4393 (estimate)
  • PSA: 74.60000
  • LogP: 1.98820
  • Solubility: Not available

3-(tert-Butyl)hexanedioic acid Security Information

  • Signal Word:Warning
  • Hazard Statement: H315-H319-H335
  • Warning Statement: P261-P305+P351+P338
  • WGK Germany:3
  • Hazard Category Code: R36/37/38
  • Safety Instruction: S26; S36
  • Hazardous Material Identification: Xi
  • Storage Condition:Sealed in dry,Room Temperature
  • Risk Phrases:R36/37/38
  • Safety Term:26-36

3-(tert-Butyl)hexanedioic acid Customs Data

  • HS CODE:2917190090
  • Customs Data:

    China Customs Code:

    2917190090

    Overview:

    2917190090 Other acyclic polycarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Terephthalic acid please specify4-CBAvalue, Terephthalic acid please specifyP-TLacid value, Terephthalic acid please indicate color, Terephthalic acid please indicate moisture

    Summary:

    2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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3-(tert-Butyl)hexanedioic acid Production Method

3-(tert-Butyl)hexanedioic acid Suppliers

Suzhou Senfeida Chemical Co., Ltd
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(CAS:10347-88-3)3-TERT-BUTYLADIPIC ACID
Order Number:sfd14806
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:37
Price ($):discuss personally

3-(tert-Butyl)hexanedioic acid Related Literature

Additional information on 3-(tert-Butyl)hexanedioic acid

Introduction to 3-(tert-Butyl)hexanedioic acid (CAS No. 10347-88-3)

3-(tert-Butyl)hexanedioic acid, with the chemical formula C10H??O?, is a significant compound in the field of organic chemistry and pharmaceutical research. Its molecular structure, featuring a hexanedioic acid backbone substituted with a tert-butyl group, imparts unique chemical properties that make it valuable in various applications, particularly in drug synthesis and material science. This introduction delves into the compound's characteristics, synthesis methods, and its emerging role in contemporary scientific research.

The CAS No. 10347-88-3 uniquely identifies this molecule in scientific literature and databases, ensuring precise referencing in academic and industrial contexts. The presence of the hexanedioic acid moiety, also known as adipic acid derivative, contributes to its reactivity and utility in forming ester linkages, which are crucial in peptide mimetics and polymer chemistry. The tert-butyl group, on the other hand, enhances the compound's stability and lipophilicity, making it an attractive candidate for drug delivery systems.

In recent years, 3-(tert-Butyl)hexanedioic acid has garnered attention for its potential applications in medicinal chemistry. Researchers have explored its use as an intermediate in the synthesis of non-peptide inhibitors targeting enzyme inhibition. For instance, derivatives of this compound have been investigated for their ability to modulate metabolic pathways by inhibiting key enzymes such as fatty acid synthase and acetyl-CoA carboxylase. These studies highlight the compound's role in developing treatments for metabolic disorders and obesity-related conditions.

The synthesis of 3-(tert-Butyl)hexanedioic acid typically involves multi-step organic reactions starting from commercially available precursors like hexanediol or butyl chloride. Advanced synthetic techniques, including catalytic hydrogenation and oxidation processes, are employed to achieve high yields and purity. The introduction of the tert-butyl group often requires careful control of reaction conditions to prevent side products, underscoring the importance of precise synthetic methodologies.

One of the most compelling aspects of 3-(tert-Butyl)hexanedioic acid is its versatility in material science applications. Its ability to form stable esters and polymers makes it a valuable component in producing biodegradable plastics and specialty coatings. These materials are increasingly important in sustainable chemistry, where reducing environmental impact is a primary goal. Additionally, the compound's compatibility with other functional groups allows for further modifications, enabling tailored properties for specific industrial needs.

Recent advancements in computational chemistry have also enhanced our understanding of 3-(tert-Butyl)hexanedioic acid's reactivity. Molecular modeling studies predict its interaction with biological targets with high accuracy, aiding in the design of novel therapeutic agents. These computational approaches complement experimental work by providing insights into binding affinities and metabolic stability, thereby accelerating drug discovery pipelines.

The pharmaceutical industry has been particularly interested in exploring 3-(tert-Butyl)hexanedioic acid as a building block for complex drug molecules. Its structural features allow for easy incorporation into larger scaffolds while maintaining bioactivity. For example, researchers have synthesized peptidomimetics that mimic natural bioactive peptides but exhibit improved pharmacokinetic profiles due to the incorporation of this compound. Such innovations underscore its significance as a pharmacophore in modern drug development.

In conclusion, 3-(tert-Butyl)hexanedioic acid (CAS No. 10347-88-3) is a multifaceted compound with broad applications across organic synthesis, pharmaceuticals, and material science. Its unique structural attributes enable diverse functionalities, making it indispensable in both academic research and industrial development. As scientific understanding progresses, new possibilities for utilizing this compound will continue to emerge, reinforcing its importance in advancing chemical innovation.

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Suzhou Senfeida Chemical Co., Ltd
(CAS:10347-88-3)3-TERT-BUTYLADIPIC ACID
sfd14806
Purity:99.9%
Quantity:200kg
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