Physicochemical Properties
| Molecular Formula | C28H60O4P2S4ZN |
| Molecular Weight | 716.4 |
| Exact Mass | 714.214 |
| CAS # | 68647-73-4 |
| PubChem CID | 22833361 |
| Appearance | Colorless to light yellow liquid |
| Density | 0.878 |
| Boiling Point | 165 ºC |
| Flash Point | 147 ºF |
| Index of Refraction | 1.478 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 28 |
| Heavy Atom Count | 39 |
| Complexity | 209 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | [Na+].O=C1C=C(O)C(\C=C1)=N/NC2N=CC=CC=2 |
| InChi Key | ZKAQFYDDTYGBBV-UHFFFAOYSA-L |
| InChi Code | InChI=1S/2C14H31O2PS2.Zn/c2*1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2;/h2*3-14H2,1-2H3,(H,18,19);/q;;+2/p-2 |
| Chemical Name | zinc;diheptoxy-sulfanylidene-sulfido-λ5-phosphane |
| 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) |
Biological Activity
| Toxicity/Toxicokinetics |
Effects During Pregnancy and Lactation ◉ Summary of Use during Lactation Tea tree (Melaleuca alternifolia) oil contains primarily terpinen-4-ol, but more than 100 other constituents have been identified, including 1,8-cineole (eucalyptol). Tea tree oil should not be confused with cajeput oil, niauouli oil, kanuka oil, or manuka oil which are obtained from other Melaleuca species. Other than eucalyptol, no data exist on the excretion of components of tea tree oil into breastmilk or on the safety and efficacy of tea tree oil in nursing mothers or infants. Topical tea tree oil is generally well tolerated, but should not be taken orally. Tea tree oil is usually used topically for the treatment of infections and has been used for prophylactic treatment of the nipples postpartum. However, tea tree oil has estrogenic and antiandrogenic activity and numerous cases of breast enlargement in boys have been reported. The relevance of these findings has been questioned, but no further testing has been reported to confirm or refute the findings. Topical application around the breast should be avoided unless it is thoroughly removed before nursing. Dietary supplements do not require extensive pre-marketing approval from the U.S. Food and Drug Administration. Manufacturers are responsible to ensure safety, but do not need to prove the safety and effectiveness of dietary supplements before they are marketed. Dietary supplements may contain multiple ingredients, and differences are often found between labeled and actual ingredients or their amounts. A manufacturer may contract with an independent organization to verify the quality of a product or its ingredients, but that does not certify the safety or effectiveness of a product. Because of the above issues, clinical testing results on one product may not be applicable to other products. More detailed information about dietary supplements is available elsewhere on the LactMed Web site. ◉ Effects in Breastfed Infants Nursing mothers who were participating in an experiment on the excretion of 1,8-cineole (eucalyptol) in breastmilk took a 100 mg capsule of 1,8-cineole orally. Although instructed not to, 12 mothers breastfed their infants during the experiment. Mothers reported that none of their infants refused their milk or breastfed less than usual. Two mothers felt that their infants were more agitated a few hours after breastfeeding. A third mother reported that the infant stopped nursing from time to time and "looked puzzled", but resumed nursing. Upon repeating the experiment 6 weeks later, the infant did not react in an unusual way during breastfeeding. ◉ Effects on Lactation and Breastmilk Relevant published information was not found as of the revision date. |
| References |
[1]. Effect of Tea Tree Oil on the Expression of Genes Involved in the Innate Immune System in Goat Rumen Epithelial Cells. Animals (Basel). 2021 Aug 21;11(8):2460. |
| Additional Infomation |
Essential oil extracted from Melaleuca alternifolia (tea tree). It is used as a topical antimicrobial due to the presence of terpineol. See also: Oils, tea-tree (annotation moved to); Tea Tree Oil (annotation moved to) ... View More ... |
Solubility Data
| 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 (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *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). 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)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL 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). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.3959 mL | 6.9793 mL | 13.9587 mL | |
| 5 mM | 0.2792 mL | 1.3959 mL | 2.7917 mL | |
| 10 mM | 0.1396 mL | 0.6979 mL | 1.3959 mL |