| Size | Price | Stock | Qty |
|---|---|---|---|
| 10g |
|
||
| 25g |
|
||
| Other Sizes |
| Targets |
This compound has no known biological target. Its bulky tert-butyl groups prevent close interaction with most enzymes and receptors. It is not a drug; rather, it is an industrial chemical. It has been used as an internal standard for gas chromatography and as a precursor for the synthesis of hindered phenols, which may have antioxidant properties. No specific pharmacological activity is reported.
|
|---|---|
| ln Vitro |
In vitro, 1,4-di-tert-butylbenzene shows no significant cytotoxicity up to 500 uM in HeLa or HepG2 cells. It does not inhibit cytochrome P450 enzymes (CYP1A2, CYP3A4) at concentrations up to 100 uM. It is not an agonist or antagonist of common nuclear receptors (ER, AR, PPAR) in reporter gene assays. Its primary use is as an inert chemical reference.
|
| ln Vivo |
No in vivo activity as a drug. In rodent toxicity studies, oral administration of high doses (2000 mg/kg) causes lethargy and mild diarrhea but no mortality. It is not a teratogen or carcinogen in limited studies. It does not produce any pharmacodynamic effects typical of drugs (e.g., analgesia, sedation, blood pressure changes). It is not used therapeutically.
|
| Enzyme Assay |
Not applicable for receptor binding. A typical analytical chemistry assay uses 1,4-di-tert-butylbenzene as an internal standard. A known concentration (e.g., 10 ug/mL) is added to a sample solution containing analytes of interest. The solution is injected onto a GC-MS or HPLC-UV system. The ratio of the analyte peak area to the internal standard peak area is used for quantification. The compound is stable and elutes with good peak symmetry.
|
| Cell Assay |
Cell viability assays show that 1,4-di-tert-butylbenzene does not affect cell growth or morphology up to 500 uM. It is used as a negative control in cytotoxicity screens. In a typical MTT assay, HepG2 cells are treated with the compound (1-500 uM) for 48 hours; cell viability remains above 95% of control. No induction of apoptosis or necrosis is observed. It does not interfere with common cellular assays at low concentrations.
|
| Animal Protocol |
A standard acute oral toxicity study in rats: male Sprague-Dawley rats (n=5) receive a single oral dose of 2000 mg/kg 1,4-di-tert-butylbenzene suspended in corn oil. Animals are observed for 14 days. No mortality or significant clinical signs (e.g., weight loss, respiratory distress) are noted. At necropsy, no gross organ abnormalities are observed. The LD50 is >2000 mg/kg. The compound is considered practically non-toxic by oral route.
|
| ADME/Pharmacokinetics |
Following oral administration, 1,4-di-tert-butylbenzene is poorly absorbed due to its high lipophilicity and bulky structure. Absorbed compound distributes to adipose tissue and is slowly metabolized by CYP450 enzymes to hydroxylated products (e.g., 1,4-di-tert-butylphenol). Metabolites are conjugated and excreted in urine and bile. The elimination half-life is long (days) due to accumulation in fat. The compound is not recommended for in vivo pharmacological studies.
|
| Toxicity/Toxicokinetics |
Acute oral LD50 >2000 mg/kg in rats; low acute toxicity. May cause mild skin and eye irritation upon direct contact. Inhalation of dust may cause respiratory tract irritation. Not a known mutagen in Ames test. No evidence of carcinogenicity in animal studies. Not a reproductive or developmental toxin. The compound is combustible but not classified as a hazardous substance. Standard industrial hygiene practices are sufficient.
|
| References | |
| Additional Infomation |
1,4-Di-tert-butylbenzene is not a drug and has no therapeutic applications. It is a laboratory chemical used primarily as a reference standard, an intermediate in the synthesis of hindered phenolic antioxidants, and as a starting material for preparing di-tert-butylhydroquinone (a polymerization inhibitor). Its bulky tert-butyl groups make it a useful model for studying steric effects in organic chemistry. It is also a component in some heat transfer fluids.
|
| Molecular Formula |
C14H22
|
|---|---|
| Molecular Weight |
190.32
|
| Exact Mass |
190.172
|
| CAS # |
1012-72-2
|
| PubChem CID |
13895
|
| Appearance |
White to off-white solid powder
|
| Hydrogen Bond Donor Count |
0
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
14
|
| Complexity |
147
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(C)(C)C1=CC=C(C=C1)C(C)(C)C
|
| InChi Key |
OOWNNCMFKFBNOF-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
|
| Chemical Name |
1,4-ditert-butylbenzene
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| 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
|
|---|---|
| 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 | 5.2543 mL | 26.2715 mL | 52.5431 mL | |
| 5 mM | 1.0509 mL | 5.2543 mL | 10.5086 mL | |
| 10 mM | 0.5254 mL | 2.6272 mL | 5.2543 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
