| Field | Specification |
|---|---|
| Alternative names | DMB; Neohexanol |
| CAS no. | |
| Applications | |
| Source | Endogenous metabolite |
| Molecular weight | |
| Molecular formula | C6H14O |
| Purity | |
| SMILES | |
| Form | Liquid |
| Storage | |
| Shipping | |
| Catalog no. (Mfr.) | |
| Main SKU |
Compound Overview
3,3-Dimethyl-1-butanol, also known as DMB or Neohexanol, is an orally active inhibitor of trimethylamine (TMA) and trimethylamine N-oxide (TMAO). It inhibits the p65 NF-κB and TGF-β1/Smad3 signaling pathways and has potential applications in cardiovascular disease (CVD)[1][2][3]. It is supplied as a colorless to light yellow liquid (C6H14O, MW 102.17) at 99.19% purity.
Physical & Chemical Properties
| CAS Number | 624-95-3 |
|---|---|
| Molecular Formula | C6H14O |
| Molecular Weight | 102.17 g/mol |
| Purity | 99.19% |
| Appearance | Liquid |
| Color | Colorless to light yellow |
| Density | 0.844 g/cm3 |
| Structure Classification | Others |
| SMILES | CC(C)(CCO)C |
| Signaling Pathway | Metabolic Enzyme/Protease; TGF-beta/Smad; Stem Cell/Wnt; NF-κB |
| Initial Source | Endogenous metabolite |
| Solubility | In Vitro: DMSO: 100 mg/mL (978.76 mM; Requires sonication; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO) H2O: 9.09 mg/mL (88.97 mM; Requires sonication) |
| Storage | Pure form: -20°C, 3 years; 4°C, 2 years. In solvent: -80°C, 6 months; -20°C, 1 month. |
| Shipping | Room temperature in continental US; may vary elsewhere. |
Literature Cited
Sources cited in this description and in the In Vitro & In Vivo Data tab. Peer-reviewed publications that used this product are listed under References.
[4]. Valiente M, et al. 1-Butanol and 3, 3-dimethyl-1-butanol as cosurfactants of the laurylsulfobetaine/water system[J]. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2001, 183: 235-246.
Safety
For Research Use Only. Not for use in diagnostic or therapeutic procedures, and not for human or veterinary use. Handle in accordance with the Safety Data Sheet and your institution's chemical hygiene plan.
In Vitro
| Solvent | Solubility | Notes |
|---|---|---|
| DMSO | 100 mg/mL (978.76 mM) | requires sonication; use freshly opened DMSO (absorbed moisture lowers solubility) |
| H2O | 9.09 mg/mL (88.97 mM) | requires sonication |
Aliquot the stock solution and store it at -80°C (up to 6 months) or -20°C (up to 1 month); avoid repeated freeze-thaw cycles.
If water is used as the stock solvent, dilute to the working solution and sterilize it through a 0.22 μm filter before use.
In Vivo
Choose the formulation that suits the animal model and route of administration; percentages are volume ratios of the final working solution. Start from a clear DMSO stock (see In Vitro above), add the co-solvents one at a time in the order listed, mixing after each addition, and prepare the working solution fresh on the day of dosing. If precipitation or phase separation occurs, gentle warming or sonication can help.
Protocol 1
| Composition | 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% saline |
|---|---|
| Result | ≥ 2.5 mg/mL (24.47 mM); clear solution |
| How to prepare | Gives a clear solution at ≥ 2.5 mg/mL (saturation not determined). For 1 mL of working solution: add 100 μL DMSO stock (25.0 mg/mL) to 400 μL PEG300; then 50 μL Tween-80; then 450 μL saline to bring the volume to 1 mL. Saline: dissolve 0.9 g sodium chloride in ddH2O and make up to 100 mL. |
Protocol 2
| Composition | 10% DMSO + 90% (20% SBE-β-CD in saline) |
|---|---|
| Result | ≥ 2.5 mg/mL (24.47 mM); clear solution |
| How to prepare | Gives a clear solution at ≥ 2.5 mg/mL (saturation not determined). For 1 mL of working solution: add 100 μL DMSO stock (25.0 mg/mL) to 900 μL 20% SBE-β-CD in saline. 20% SBE-β-CD in saline: dissolve 2 g SBE-β-CD powder in 10 mL saline until clear (4°C, store up to one week). |
Protocol 3
| Composition | 10% DMSO + 90% Corn Oil |
|---|---|
| Result | ≥ 2.5 mg/mL (24.47 mM); clear solution |
| How to prepare | Gives a clear solution at ≥ 2.5 mg/mL (saturation not determined). Use with caution if continuous dosing will exceed two weeks. For 1 mL of working solution: add 100 μL DMSO stock (25.0 mg/mL) to 900 μL corn oil. |
Data provided by the manufacturer.
In Vitro
3,3-Dimethyl-1-butanol acts as a cosurfactant in the lauryl sulfobetaine/water system[4].
In Vivo
In heart failure (HF) mice, 3,3-Dimethyl-1-butanol (1% DMB soluble in water; p.o.; 6 weeks) significantly lowers cardiac hypertrophy and fibrosis[1]. In ICR mice, 3,3-Dimethyl-1-butanol (0.2% and 1.0% DMB soluble in water; p.o.; 21 d) raises serum TMAO level in a dose-dependent manner. With 3,3-Dimethyl-1-butanol, the interaction between the gut and the brain has been proven to regulate social behavior[2]. Across the gestation period and suckling period (p.o.; 1.0% DMB soluble in water), 3,3-Dimethyl-1-butanol prevents hypertension induced by 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) in offspring of pregnant Sprague-Dawley rats[3].
| 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. |
Data provided by the manufacturer. Numbered citations refer to the Literature Cited list in the product description.
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Microbial metabolite trimethylamine-N-oxide facilitates colorectal inflammation-cancer transformation by blocking lysosomal degradation of Wnt signaling. Gut Microbes 2025 Dec 31;17(1):2597626. PMID: 41376600
