1. Stem Cell/Wnt TGF-beta/Smad NF-κB Metabolic Enzyme/Protease
  2. TGF-beta/Smad NF-κB Endogenous Metabolite
  3. 3,3-Dimethyl-1-butanol

3,3-Dimethyl-1-butanol  (Synonyms: DMB; Neohexanol)

Cat. No.: HY-W012977 Purity: 99.56%
Data Sheet SDS COA Handling Instructions Technical Support

3,3-Dimethyl-1-butanol (DMB) is an orally active inhibitor of trimethylamine (TMA) and trimethylamine N-oxide (TMAO). 3,3-Dimethyl-1-butanol inhibits the signaling pathway of p65 NF-κB and TGF-β1/Smad3. 3,3-Dimethyl-1-butanol has potential applications in cardiovascular disease (CVD).

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3,3-Dimethyl-1-butanol Chemical Structure

3,3-Dimethyl-1-butanol Chemical Structure

CAS No. : 624-95-3

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Liquid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO
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Description

3,3-Dimethyl-1-butanol (DMB) is an orally active inhibitor of trimethylamine (TMA) and trimethylamine N-oxide (TMAO). 3,3-Dimethyl-1-butanol inhibits the signaling pathway of p65 NF-κB and TGF-β1/Smad3. 3,3-Dimethyl-1-butanol has potential applications in cardiovascular disease (CVD)[1][2][3].

In Vitro
In Vivo

3,3-Dimethyl-1-butanol (1% DMB soluble in water; p.o.; 6 weeks) significantly reduces the cardiac hypertrophy and fibrosis in heart failure (HF) mice[1].
3,3-Dimethyl-1-butanol (0.2% and 1.0% DMB soluble in water; p.o.; 21 d) increases the serum TMAO level with dose-dependent manner in ICR mice. 3,3-Dimethyl-1-butanol has been proved that the interaction between the gut and the brain has a regulatory effect on social behavior[2].
3,3-Dimethyl-1-butanol (1.0% DMB soluble in water; p.o.; gestation period and suckling period) prevents the 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) induced hypertension in offspring of pregnant Sprague-Dawley rats[3].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model: C57BL6/J male mice (8-10 weeks old) with heart failure[1].
Dosage: 1% DMB soluble in water.
Administration: Oral gavage; 6 weeks.
Result: Reduced the plasma trimethylamine N-oxide (TMAO) levels, the cross-sectional area of LV cardiomyocytes, and the area of LV interstitial fibrosis.
Decreased the expression of ANP, BNP, β-MHC, collagen Iα, collagen III and CTGF.
Inhibited TNF-α, IL-6, IL-1β, p65, TGF-β and Smad3 expression.
Animal Model: Male and female ICR mice (8-weeks old)[2].
Dosage: 0.2% and 1.0% DMB soluble in water.
Administration: Oral gavage; 21 d.
Result: Showed insignificantly effect on body weight, water intake, food intake, sexual preference, anxiety, depression and memory formation.
Weakened the social dominance of mice.
Animal Model: Pregnant Sprague-Dawley rats[3].
Dosage: 1.0% DMB soluble in water.
Administration: Oral gavage; gestation period and suckling period.
Result: Increased kidney weight, plasma trimethylamine (TMA) level and acetic acid, reduced diastolic.
Had significantly effect on gut microbiota composition.
Clinical Trial
NCT NumberSponsorConditionStart DatePhase
NCT05486260Instituto de Investigación Hospital Universitario La Paz|Instituto de Nutrición y Tecnología de los Alimentos|Medicinal Gardens S.L
Cancer|Dysgeusia|Hypogeusia|Ageusia|Chemotherapy Effect|Malnutrition
June 23, 2022Not Applicable
NCT04413357Société des Produits Nestlé (SPN)
Diabetes Mellitus, Type 2
May 18, 2020Not Applicable
Molecular Weight

102.17

Formula

C6H14O

CAS No.
Appearance

Liquid (Density: 0.844 g/cm3)

Color

Colorless to light yellow

SMILES

CC(C)(CCO)C

Structure Classification
Initial Source
Shipping

Room temperature in continental US; may vary elsewhere.

Storage
Pure form -20°C 3 years
4°C 2 years
In solvent -80°C 6 months
-20°C 1 month
Solvent & Solubility
In Vitro: 

DMSO : 100 mg/mL (978.76 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

H2O : 9.09 mg/mL (88.97 mM; Need ultrasonic)

Preparing
Stock Solutions
Concentration Solvent Mass 1 mg 5 mg 10 mg
1 mM 9.7876 mL 48.9380 mL 97.8761 mL
5 mM 1.9575 mL 9.7876 mL 19.5752 mL
View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.

  • Molarity Calculator

  • Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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Volume
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Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

Concentration (start)

C1

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Volume (start)

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C2

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Volume (final)

V2

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

  • Protocol 1

    Add each solvent one by one:  10% DMSO    40% PEG300    5% Tween-80    45% Saline

    Solubility: ≥ 2.5 mg/mL (24.47 mM); Clear solution

    This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

    Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.

    Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
  • Protocol 2

    Add each solvent one by one:  10% DMSO    90% (20% SBE-β-CD in Saline)

    Solubility: ≥ 2.5 mg/mL (24.47 mM); Clear solution

    This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).

    Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.

    Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
In Vivo Dissolution Calculator
Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

g

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.
Please enter your animal formula composition:
%
DMSO +
+
%
Tween-80 +
%
Saline
Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
The co-solvents required include: DMSO, PEG300/PEG400, Tween 80. All of co-solvents are available by MedChemExpress (MCE).
Purity & Documentation

Purity: 99.56%

References

Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

Optional Solvent Concentration Solvent Mass 1 mg 5 mg 10 mg 25 mg
H2O / DMSO 1 mM 9.7876 mL 48.9380 mL 97.8761 mL 244.6902 mL
5 mM 1.9575 mL 9.7876 mL 19.5752 mL 48.9380 mL
10 mM 0.9788 mL 4.8938 mL 9.7876 mL 24.4690 mL
15 mM 0.6525 mL 3.2625 mL 6.5251 mL 16.3127 mL
20 mM 0.4894 mL 2.4469 mL 4.8938 mL 12.2345 mL
25 mM 0.3915 mL 1.9575 mL 3.9150 mL 9.7876 mL
30 mM 0.3263 mL 1.6313 mL 3.2625 mL 8.1563 mL
40 mM 0.2447 mL 1.2235 mL 2.4469 mL 6.1173 mL
50 mM 0.1958 mL 0.9788 mL 1.9575 mL 4.8938 mL
60 mM 0.1631 mL 0.8156 mL 1.6313 mL 4.0782 mL
80 mM 0.1223 mL 0.6117 mL 1.2235 mL 3.0586 mL
DMSO 100 mM 0.0979 mL 0.4894 mL 0.9788 mL 2.4469 mL

* Note: If you choose water as the stock solution, please dilute it to the working solution, then filter and sterilize it with a 0.22 μm filter before use.

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3,3-Dimethyl-1-butanol
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