| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Not applicable (flavor and fragrance ingredient). 2-Tridecanone does not have a defined pharmacological target. It is used as a food aroma compound and fragrance ingredient.
|
|---|---|
| ln Vitro |
2-Tridecanone is primarily used as a flavor and fragrance ingredient and does not exhibit direct pharmacological activity in standard in vitro assays. It may be used as an analytical reference standard for the quantification of the analyte in fruits using GC and GC-MS techniques.
|
| ln Vivo |
In vivo studies of 2-tridecanone are not applicable as the compound is a flavor and fragrance ingredient rather than a pharmacologically active compound.
|
| Enzyme Assay |
Non-cell-based assays for 2-tridecanone are analytical in nature. Standard methods including GC and GC-MS are used for identification, quantification, and as a reference standard. Physicochemical properties such as melting point, boiling point, and solubility are determined using standard protocols.
|
| Cell Assay |
Cell-based assays for 2-tridecanone are not commonly performed, as the compound is a flavor and fragrance ingredient rather than a pharmacologically active compound.
|
| Animal Protocol |
In vivo animal studies for 2-tridecanone are not applicable as the compound is a flavor and fragrance ingredient.
|
| ADME/Pharmacokinetics |
2-Tridecanone has a molecular formula of C₁₃H₂₆O and a molecular weight of 198.35 g/mol. It is a white crystalline solid or colorless liquid with a melting point of 25-27°C and a boiling point of 263°C. It is insoluble in water but very soluble in organic solvents. It is a food aroma compound and is used as an analytical standard.
|
| Toxicity/Toxicokinetics |
Toxicity Summary
The available information has been reviewed by an independent panel of experts on fragrance safety and supports the use of 2-tridecaneone as described in this safety assessment. Data from the control analog 2-heptanone (CAS No.: 110-43-0) indicate that 2-tridecaneone is not expected to be genotoxic, and the calculated exposure limits (MOEs) for its repeated-dose toxicity and reproductive toxicity endpoints are greater than 100. Data from the control analog 2-heptanone (CAS No.: 110-43-0) indicate that 2-tridecaneone does not cause skin sensitization at the currently published levels of use, and therefore there is no safety concern. The photoirritation/photosensitization endpoint was assessed based on UV/Vis spectroscopy, and 2-tridecaneone is not expected to be photoirritating/photosensitizing. The local respiratory toxicity endpoint was assessed using the Cramer Class II Toxicological Concern Threshold (TTC), and the exposure level of 2-tridecaneone was below the TTC (0.47 mg/day). 2-Tridecanone is generally considered safe for use as a flavor and fragrance ingredient. Standard laboratory safety practices should be followed when handling this compound. |
| References | |
| Additional Infomation |
2-tridecanone is a white crystalline solid. (NTP, 1992)
2-tridecanone is a methyl ketone, a derivative of tridecane, in which the methylene hydrogen at position 2 is replaced by a carbonyl group. It is a plant metabolite and flavoring agent. It is derived from the hydride of tridecane. 2-tridecanone has been reported to exist in Francisella tularensis, Pilocarpus microphyllus, and several other organisms with relevant data. 2-Tridecanone (Methyl undecyl ketone) is an organic compound belonging to the class of ketones and is a food aroma compound widely used as a flavor and fragrance ingredient. It has a waxy, fatty, earthy, dairy, and coconut-like aroma with nutty and herbal notes. It may be used as an analytical reference standard for GC and GC-MS techniques. The compound is for research use only. |
| Molecular Formula |
C13H26O
|
|---|---|
| Molecular Weight |
198.35
|
| Exact Mass |
198.198
|
| CAS # |
593-08-8
|
| PubChem CID |
11622
|
| Appearance |
White to off-white, <24°C solid, >27°C liquid
|
| Density |
0.8±0.1 g/cm3
|
| Boiling Point |
263.8±3.0 °C at 760 mmHg
|
| Melting Point |
86.1 °F (NTP, 1992)
; 29 °C
|
| Flash Point |
83.3±12.6 °C
|
| Vapour Pressure |
0.0±0.5 mmHg at 25°C
|
| Index of Refraction |
1.432
|
| LogP |
5.16
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
10
|
| Heavy Atom Count |
14
|
| Complexity |
129
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
|
| InChi Key |
CYIFVRUOHKNECG-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
|
| Chemical Name |
tridecan-2-one
|
| Synonyms |
2-Tridecanone
|
| 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) |
DMSO: 50 mg/mL (252.08 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.60 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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: ≥ 2.5 mg/mL (12.60 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (12.60 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.0416 mL | 25.2080 mL | 50.4159 mL | |
| 5 mM | 1.0083 mL | 5.0416 mL | 10.0832 mL | |
| 10 mM | 0.5042 mL | 2.5208 mL | 5.0416 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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