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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
Dibutyl phthalate-3,4,5,6-d4 does not have a specific biological target. It is a stable isotope-labeled compound used as an analytical standard for the quantification of dibutyl phthalate. Its primary function is as an internal standard in mass spectrometry for environmental, food, and biological monitoring.
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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 compound is not evaluated for traditional in vitro biological activity. Its "activity" is as an analytical standard for the quantification of DBP by GC-MS or LC-MS. It enables accurate and precise measurement of DBP levels in complex matrices through isotope dilution mass spectrometry. |
| ln Vivo |
No in vivo activity is applicable for Dibutyl phthalate-3,4,5,6-d4, as it is not a therapeutic agent. Its use is confined to the laboratory for analytical chemistry and environmental monitoring. The compound is not administered to living organisms for any biological effect.
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| Enzyme Assay |
The compound is used as an internal standard in isotope dilution mass spectrometry (IDMS) for the quantification of DBP. Its performance is assessed by its ability to provide accurate and precise quantification of DBP in environmental, food, and biological matrices.
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| Cell Assay |
Dibutyl phthalate-3,4,5,6-d4 is not used in standard cell culture for pharmacological studies. It is a chemical reagent used in analytical chemistry for the quantification of phthalates in environmental and biological samples. Its isotopic labeling allows for precise measurement of DBP levels.
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| Animal Protocol |
Animal studies are not conducted with Dibutyl phthalate-3,4,5,6-d4 as an active compound. It is used as an internal standard in analytical methods for quantifying DBP in biological samples from animals. The compound is never administered to animals for therapeutic or investigative purposes.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not relevant for Dibutyl phthalate-3,4,5,6-d4, as it is not a therapeutic agent. Its chemical properties include a molecular weight of 282.37 g/mol, density of 1.058 g/mL at 25 °C, boiling point of 340 °C, and melting point of −35 °C. It is stable if stored under recommended conditions.
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| Toxicity/Toxicokinetics |
Toxicological data for Dibutyl phthalate-3,4,5,6-d4 are not extensively detailed, as it is a research compound. It is not intended for human or veterinary use. Standard laboratory safety precautions, including the use of personal protective equipment (PPE), should be followed when handling the compound.
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| References |
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| Additional Infomation |
Dibutyl phthalate-3,4,5,6-d4 is a research-grade compound used as an analytical standard for the quantification of DBP. Its ring-specific deuteration pattern makes it the preferred internal standard for isotope dilution mass spectrometry (IDMS) quantification of DBP in environmental, food, and biological matrices. The compound is not approved for therapeutic use and is strictly for laboratory research.
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| Molecular Formula |
C16H18D4O4
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|---|---|
| Molecular Weight |
282.37
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| Exact Mass |
282.177
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| CAS # |
93952-11-5
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| Related CAS # |
Dibutyl phthalate;84-74-2
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| PubChem CID |
16213410
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.058 g/mL at 25ºC
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| Boiling Point |
340ºC(lit.)
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| Melting Point |
-35ºC(lit.)
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| Flash Point |
340 °F
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| Index of Refraction |
n20/D 1.492(lit.)
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| LogP |
3.6
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
20
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| Complexity |
271
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C1C([2H])=C([2H])C([2H])=C([2H])C=1C(=O)OCCCC)(=O)OCCCC
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| InChi Key |
DOIRQSBPFJWKBE-ULDPCNCHSA-N
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| InChi Code |
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/i7D,8D,9D,10D
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| Chemical Name |
dibutyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.5415 mL | 17.7073 mL | 35.4145 mL | |
| 5 mM | 0.7083 mL | 3.5415 mL | 7.0829 mL | |
| 10 mM | 0.3541 mL | 1.7707 mL | 3.5415 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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