| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| 500mg |
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| Other Sizes |
| Targets |
4-Methylpentanoic acid-d12 does not have a specific biological target as it is an analytical standard. Its non-deuterated form, 4-methylpentanoic acid, is a branched-chain fatty acid that is a metabolite of the essential amino acid leucine. It is not a pharmacologically active compound but serves as a biomarker for metabolic disorders such as isovaleric acidemia. The labeled compound is used as an internal standard for the quantification of 4-methylpentanoic acid in biological samples.
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|---|---|
| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
The deuterated compound itself does not possess in vitro biological activity. 4-Methylpentanoic acid is a fatty acid that can be metabolized by cells, but it is not used as a pharmacological agent. The labeled compound is used as an analytical standard for the quantification of the metabolite in biological fluids, not for evaluating its own activity. |
| ln Vivo |
4-Methylpentanoic acid-d12 does not have in vivo biological activity and is not used for therapeutic purposes. Its non-deuterated form, 4-methylpentanoic acid, is a metabolite that accumulates in certain metabolic disorders. The labeled compound is used as an internal standard for the quantification of the metabolite in clinical and research settings.
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| Enzyme Assay |
In vitro assays for 4-methylpentanoic acid-d12 focus on its use as an analytical standard. A standard protocol involves preparing a solution of the compound in an appropriate solvent (e.g., methanol) and using it as an internal standard for GC-MS or LC-MS/MS analysis of 4-methylpentanoic acid in biological samples (e.g., plasma, urine). The compound is added to samples before extraction and derivatization procedures. Quantification is performed by monitoring specific mass transitions for the labeled and unlabeled compounds.
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| Cell Assay |
Cell-based experiments are not performed with 4-methylpentanoic acid-d12, as it is an analytical standard.
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| Animal Protocol |
In vivo animal studies are not conducted with 4-methylpentanoic acid-d12. When used in metabolic studies, the labeled compound serves as an internal standard for the quantification of 4-methylpentanoic acid in animal plasma or urine samples.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-methylpentanoic acid-d12 are not characterized, as it is not a drug substance. 4-Methylpentanoic acid is a normal metabolite of leucine that is further metabolized via β-oxidation. The labeled compound is used as an internal standard for metabolic studies.
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| Toxicity/Toxicokinetics |
Toxicological data for 4-methylpentanoic acid-d12 are not available. 4-Methylpentanoic acid is a normal metabolite with low toxicity. Standard laboratory safety precautions should be followed when handling this compound.
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| References | |
| Additional Infomation |
4-Methylpentanoic acid-d12 is a stable isotope-labeled internal standard used for the quantification of 4-methylpentanoic acid in biological samples. It is also known as isocaproic acid-d12. The compound is used in analytical method development, quality control, and metabolic studies.
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| Molecular Formula |
C6D12O2
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|---|---|
| Molecular Weight |
128.23
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| Exact Mass |
128.159
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| CAS # |
116287-57-1
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| Related CAS # |
4-Methylpentanoic acid;646-07-1
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| PubChem CID |
56845952
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| Appearance |
Colorless to light yellow liquid
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| Density |
0.9±0.1 g/cm3
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| Boiling Point |
201.0±0.0 °C at 760 mmHg
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| Flash Point |
97.2±0.0 °C
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| Vapour Pressure |
0.1±0.8 mmHg at 25°C
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| Index of Refraction |
1.425
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| LogP |
1.66
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
8
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| Complexity |
76.6
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]OC(C(C(C(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])([2H])[2H])([2H])[2H])=O
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| InChi Key |
FGKJLKRYENPLQH-BTXGSBRHSA-N
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| InChi Code |
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/i1D3,2D3,3D2,4D2,5D/hD
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| Chemical Name |
deuterio 2,2,3,3,4,5,5,5-octadeuterio-4-(trideuteriomethyl)pentanoate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: ≥ 100 mg/mL (~779.9 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (38.99 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), Clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 5 mg/mL (38.99 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 5 mg/mL (38.99 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), Clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of DMSO stock solution (50.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.7985 mL | 38.9924 mL | 77.9849 mL | |
| 5 mM | 1.5597 mL | 7.7985 mL | 15.5970 mL | |
| 10 mM | 0.7798 mL | 3.8992 mL | 7.7985 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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