Cas no 2819-05-8 (2-tert-Butylpropane-1,3-diol)

2-tert-Butylpropane-1,3-diol is a branched diol characterized by its tertiary butyl group, which imparts steric hindrance and influences its reactivity and solubility properties. This compound is primarily utilized as an intermediate in organic synthesis, particularly in the production of specialty polymers, resins, and fine chemicals. Its unique structure enhances thermal stability and resistance to degradation, making it suitable for high-performance applications. The diol functionality allows for versatile chemical modifications, including esterification and etherification, enabling tailored material properties. Additionally, its low volatility and compatibility with various solvents contribute to its utility in formulations requiring controlled reactivity and stability under processing conditions.
2-tert-Butylpropane-1,3-diol structure
2-tert-Butylpropane-1,3-diol structure
Product Name:2-tert-Butylpropane-1,3-diol
CAS No:2819-05-8
MF:C7H16O2
MW:132.200742721558
MDL:MFCD01075745
CID:84494
PubChem ID:100226
Update Time:2025-05-24

2-tert-Butylpropane-1,3-diol Chemical and Physical Properties

Names and Identifiers

    • 2-tert-Butylpropane-1,3-diol
    • 3,3-Dimethyl-2-(hydroxymethyl)-1-butanol
    • (5,5-BIS(3,7-DIMETHYLOCTYL)-5H-DITHIENO[3,2-B:2’,3’-D]PYRAN-2,7-DIYL)BIS(TRIBUTYLSTANNANE)
    • 1,3-Propanediol,2-tert-butyl
    • 2-(1,1-dimethylethyl)propane-1,3-diol
    • 2-t-butylpropane-1,3-diol
    • 2-tert-Butyl-1,3-propanediol
    • 2-tert-butylpropan-1,3-diol
    • 2-tert-butyl-propane-1,3-diol
    • BRN 1900687
    • 2-(tert-butyl)propane-1,3-diol
    • 2-tert.-butylpropane-1,3-diol
    • MFCD01075745
    • A935192
    • NSC268916
    • CAA81905
    • 2819-05-8
    • Z1255427736
    • EN300-85269
    • NSC-268916
    • AKOS028108472
    • DTXSID80182459
    • 1,3-Propanediol, 2-tert-butyl-
    • NSC 268916
    • 1,3-Propanediol, 2-(1,1-dimethylethyl)-
    • SCHEMBL2300144
    • LQPVVSDKTCYYBZ-UHFFFAOYSA-N
    • CS-0263133
    • AT44422
    • DB-251657
    • MDL: MFCD01075745
    • Inchi: 1S/C7H16O2/c1-7(2,3)6(4-8)5-9/h6,8-9H,4-5H2,1-3H3
    • InChI Key: LQPVVSDKTCYYBZ-UHFFFAOYSA-N
    • SMILES: OCC(CO)C(C)(C)C
    • BRN: 1900687

Computed Properties

  • Exact Mass: 132.11500
  • Monoisotopic Mass: 132.11503
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 3
  • Complexity: 69.5
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 40.5

Experimental Properties

  • Color/Form: Not available
  • Density: 0.947
  • Melting Point: 54-56°C
  • Boiling Point: 100-102°C 2mm
  • Flash Point: 100-102°C/2mm
  • Refractive Index: 1.449
  • PSA: 40.46000
  • LogP: 0.63330
  • Solubility: Not available

2-tert-Butylpropane-1,3-diol Security Information

  • Safety Instruction: S22-S24/25
  • RTECS:TY3540020
  • Safety Term:S22;S24/25

2-tert-Butylpropane-1,3-diol Customs Data

  • HS CODE:2905399090
  • Customs Data:

    China Customs Code:

    2905399090

    Overview:

    2905399090 Other diols.Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods).VAT:17.0%.Tax refund rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, packing

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    2905399090 other diols.supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward).VAT:17.0%.tax rebate rate:9.0%.MFN tariff:5.5%.general tariff:30.0%

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2-tert-Butylpropane-1,3-diol Related Literature

  • 1. Cycloalkylmethyl radicals. Part 8. A conformational study of dioxa- and dithia-cyclohexylmethyl radicals by EPR spectroscopy
    Finlay MacCorquodale,John C. Walton,Lise Hughes,Keith U. Ingold J. Chem. Soc. Perkin Trans. 2 1991 1893

Additional information on 2-tert-Butylpropane-1,3-diol

Introduction to 2-tert-Butylpropane-1,3-diol (CAS No. 2819-05-8)

2-tert-Butylpropane-1,3-diol, identified by the Chemical Abstracts Service Number (CAS No.) 2819-05-8, is a versatile organic compound with significant applications in the chemical and pharmaceutical industries. This diol derivative, characterized by its two hydroxyl groups and a tert-butyl substituent, has garnered attention for its unique chemical properties and broad utility in synthetic chemistry and material science.

The molecular structure of 2-tert-butylpropane-1,3-diol consists of a propane backbone with hydroxyl functional groups at the 1 and 3 positions and a tert-butyl group at the 2 position. This arrangement imparts a high degree of steric hindrance, making it an excellent chiral auxiliary in asymmetric synthesis. The compound’s stability under various reaction conditions further enhances its appeal in industrial applications.

In recent years, 2-tert-butylpropane-1,3-diol has been extensively studied for its role in the development of novel pharmaceuticals. Its ability to act as a protecting group for diols has been exploited in the synthesis of complex molecules, including those targeting neurological disorders. Research has demonstrated its efficacy in facilitating the construction of intricate carbohydrate-like structures, which are crucial for drug design.

One of the most compelling aspects of 2-tert-butylpropane-1,3-diol is its application in polymer chemistry. The compound’s bifunctional nature allows it to serve as a crosslinking agent in the production of polyurethanes and polyesters. These polymers exhibit enhanced thermal stability and mechanical strength, making them suitable for high-performance materials used in aerospace and automotive industries.

Moreover, 2-tert-butylpropane-1,3-diol has found utility in the field of agrochemicals. Its derivatives are being explored as intermediates in the synthesis of herbicides and fungicides. The tert-butyl group provides stability against metabolic degradation, ensuring prolonged activity in crop protection formulations.

The pharmaceutical industry has also leveraged 2-tert-butylpropane-1,3-diol for its role as a chiral building block. Enantioselective synthesis using this compound has enabled the production of single-enantiomer drugs with improved pharmacological profiles. For instance, studies have shown its effectiveness in synthesizing nonsteroidal anti-inflammatory drugs (NSAIDs) with reduced side effects.

In material science, 2-tert-butylpropane-1,3-diol is employed in the development of advanced coatings and adhesives. Its hydroxyl groups facilitate hydrogen bonding interactions, leading to coatings with superior adhesion and durability. Additionally, its compatibility with various solvents makes it an ideal candidate for formulating environmentally friendly paints and varnishes.

Recent advancements in green chemistry have highlighted the sustainable use of 2-tert-butylpropane-1,3-diol as a reducing agent in organic transformations. Its ability to catalyze reactions under mild conditions reduces energy consumption and minimizes waste generation. This aligns with global efforts to promote eco-friendly chemical processes.

The compound’s role in nanotechnology is another emerging area of research. Functionalized derivatives of 2-tert-butylpropane-1,3-diol have been used to modify surfaces of nanoparticles, enhancing their dispersion stability and reactivity. These modified nanoparticles find applications in drug delivery systems and catalysis.

In conclusion,2-tert-butylpropane-1,3-diol (CAS No. 2819-05-8) is a multifaceted compound with diverse applications across multiple industries. Its unique structural features make it invaluable in pharmaceutical synthesis, polymer chemistry, agrochemicals, and material science. As research continues to uncover new functionalities and applications,2-tert-butylpropane-1,3-diol is poised to remain a cornerstone in modern chemical innovation.

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