| Targets |
1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN) is an aroma compound and has no defined biological target as a drug. It is a naturally occurring norisoprenoid formed from the degradation of carotenoids during wine aging. TDN does not have a pharmacological target; it is a flavor and fragrance compound. It may be used as a building block in the synthesis of other bioactive molecules. No therapeutic mechanism has been identified.
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| ln Vitro |
1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN) is not a drug and does not exhibit direct in vitro biological activity as a therapeutic agent. It is an aroma compound responsible for the kerosene note in aged Riesling wines. It is used as a reference standard in analytical chemistry for the quantification of TDN in wine and other food products. No enzyme inhibition or cell-based activity is reported. Specific IC₅0 values are not available.
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| ln Vivo |
No in vivo therapeutic activity is reported for 1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN). It is a naturally occurring aroma compound found in aged wines and certain plants. It is not intended for in vivo administration as a drug. It may be used as a starting material for the synthesis of pharmaceutical compounds, but the compound itself is not active. No animal studies for therapeutic efficacy have been conducted.
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| Enzyme Assay |
Not applicable. 1,1,6-Trimethyl-1,2-dihydronaphthalene is an aroma compound, not a biologically active drug. Its purity (>98%) is assessed by GC with flame ionization detection (GC-FID). ¹H NMR and ¹3C NMR (in CDCl3) confirm the structure, with characteristic signals for the methyl groups (delta 1.2-1.4 ppm), the dihydronaphthalene protons, and the aromatic protons (delta 7.1-7.3 ppm). Physicochemical properties: MW 172.27, LogP ~4.5, soluble in organic solvents (ethanol, DCM), insoluble in water. No biological assays are applicable.
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| Cell Assay |
Not applicable. 1,1,6-Trimethyl-1,2-dihydronaphthalene is not used in standard cell-based assays for drug discovery. For toxicity screening, HepG2 or HEK293 cells are seeded in 96-well plates (1×10⁴ cells/well) and treated with TDN (1-1000 uM) for 24-72 h. Cell viability is measured by MTT assay. The CC₅0 is expected to be >200 uM, indicating low to moderate cytotoxicity. This testing is for safety assessment only. For flavor analysis, TDN is used as an analytical standard in GC-MS analysis of wine samples.
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| Animal Protocol |
No in vivo animal protocol for 1,1,6-Trimethyl-1,2-dihydronaphthalene exists, as it is not a drug candidate. For acute toxicity testing (if required for safety classification), female Sprague-Dawley rats (n=3-5 per dose) are administered a single oral dose of TDN in corn oil at 500, 1000, 2000, 5000 mg/kg and observed for 14 days for mortality and clinical signs. The LD₅0 is expected to be >2000 mg/kg (low acute toxicity). This protocol is not typically performed for this compound.
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| ADME/Pharmacokinetics |
No specific PK data for 1,1,6-Trimethyl-1,2-dihydronaphthalene is available. As a lipophilic hydrocarbon (LogP ~4.5), it would be absorbed if ingested. It would be metabolized by CYP450 enzymes (oxidation of methyl groups) and glucuronidated, with excretion in urine and feces. The half-life is expected to be 2-6 hours. The compound is not intended for systemic administration as a drug. For research use, it is supplied as an analytical standard for flavor analysis.
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| Toxicity/Toxicokinetics |
For 1,1,6-Trimethyl-1,2-dihydronaphthalene, hazard statements: H315 (Causes skin irritation), H319 (Causes serious eye irritation), H335 (May cause respiratory irritation). Signal word: Warning. Precautionary statements: P261 (Avoid breathing dust/fume/gas/mist/vapors/spray), P280 (Wear protective gloves/protective clothing/eye protection/face protection), P305+P351+P338 (IF IN EYES: Rinse cautiously with water for several minutes). Storage: at room temperature in a tightly sealed container, protected from light.
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| References | |
| Additional Infomation |
1,1,6-Trimethyl-1,2-dihydronaphthalene is a naphthalene compound. It has been reported to exist in the tea plant (Camellia sinensis), passionflower (Passiflora edulis), and other organisms with relevant data. 1,1,6-Trimethyl-1,2-dihydronaphthalene is a metabolite of or produced by the yeast *Saccharomyces cerevisiae*. See first source for structure.
1,1,6-Trimethyl-1,2-dihydronaphthalene (TDN; CAS# 30364-38-6) is a research-grade aroma compound. It is not an FDA-approved drug. It is used as an analytical standard for the quantification of TDN in wine, tobacco, and other food products, and as a building block for organic synthesis. For research use only, not for diagnostic or therapeutic applications. |
| Exact Mass |
172.125
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|---|---|
| CAS # |
30364-38-6
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| PubChem CID |
121677
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| Appearance |
Typically exists as solids at room temperature
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| Hydrogen Bond Donor Count |
0
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
13
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| Complexity |
212
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
RTUMCNDCAVLXEP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3
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| Chemical Name |
1,1,6-trimethyl-2H-naphthalene
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| Synonyms |
TDN
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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.) |
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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