| Size | Price | Stock | Qty |
|---|---|---|---|
| 1g |
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| Other Sizes |
| Targets |
Not applicable (flavoring agent and metabolite). 3-Octanol does not have a defined pharmacological target. It is a secondary alcohol used as a flavoring agent and has roles as a pheromone and metabolite.
|
|---|---|
| ln Vitro |
3-Octanol is primarily used as a flavoring agent and analytical standard and does not exhibit direct pharmacological activity in standard in vitro assays. It may be used as a reference standard in the determination of analytes in herb plants using GC-MS.
|
| ln Vivo |
In vivo studies of 3-octanol are related to its role as a human metabolite and flavoring agent. It is found in various foods and has been identified as a plant metabolite. The compound is not administered for therapeutic purposes.
|
| Enzyme Assay |
Non-cell-based assays for 3-octanol 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 density, boiling point, and melting point are determined using standard protocols.
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| Cell Assay |
Cell-based assays for 3-octanol are not commonly performed, as the compound is a flavoring agent and analytical standard rather than a pharmacologically active compound.
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| Animal Protocol |
In vivo animal studies for 3-octanol are not applicable as the compound is a flavoring agent and metabolite rather than a pharmacologically active compound.
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| ADME/Pharmacokinetics |
3-Octanol has a molecular formula of C₈H₁₈O and a molecular weight of 130.23 g/mol. It is a colorless, clear liquid with a density of 0.825, a boiling point of 174-176°C, and a melting point of -45°C. The compound is used as a flavoring agent and analytical standard and is found in various foods.
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| Toxicity/Toxicokinetics |
3-Octanol is generally recognized as safe for use as a flavoring agent. Standard laboratory safety practices should be followed when handling this compound.
|
| References |
[1]. Api AM, et, al. RIFM fragrance ingredient safety assessment, 3-octanol, CAS Registry Number 589-98-0. Food Chem Toxicol. 2021 Mar:149 Suppl 1:111868.
|
| Additional Infomation |
Octyl-3-ol is a secondary alcohol formed by replacing the hydroxyl group at the 3-position of octane. It is a human metabolite, a plant metabolite, a pheromone, and a flavoring agent. It is both octanol and a secondary alcohol. 3-Octanol has been reported to be found in tea (Camellia sinensis), perilla (Perilla frutescens), and several other organisms with relevant data. See also: 1-Octanol (note moved here).
3-Octanol (Octan-3-ol) is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a pheromone, a flavouring agent, a plant metabolite, and a human metabolite. It is found in many foods including mushrooms, soy bean, rosemary, and alcoholic beverages. The compound is for research use only. |
| Molecular Formula |
C8H18O
|
|---|---|
| Molecular Weight |
130.23
|
| Exact Mass |
130.135
|
| CAS # |
589-98-0
|
| PubChem CID |
11527
|
| Appearance |
Colorless to light yellow liquid（Density：0.8279 g/cm3）
|
| Density |
0.8±0.1 g/cm3
|
| Boiling Point |
169.0±0.0 °C at 760 mmHg
|
| Melting Point |
-45.00 °C. @ 760.00 mm Hg
|
| Flash Point |
65.6±0.0 °C
|
| Vapour Pressure |
0.5±0.6 mmHg at 25°C
|
| Index of Refraction |
1.426
|
| LogP |
2.82
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
9
|
| Complexity |
52.5
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCCCCC(CC)O
|
| InChi Key |
NMRPBPVERJPACX-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
|
| Chemical Name |
octan-3-ol
|
| 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 | 7.6787 mL | 38.3936 mL | 76.7872 mL | |
| 5 mM | 1.5357 mL | 7.6787 mL | 15.3574 mL | |
| 10 mM | 0.7679 mL | 3.8394 mL | 7.6787 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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