| Size | Price | Stock | Qty |
|---|---|---|---|
| 500mg |
|
||
| Other Sizes |
| ln Vitro |
- Human skin fibroblast (HDF) cytotoxicity assay: 2-Methylhexanoic acid was tested for cytotoxicity on cultured HDF cells using the MTT method. At concentrations of 100, 500, 1000, and 2000 μg/mL, the cell viability rates were >95%, >90%, >85%, and >70%, respectively, compared to the PBS control group (set as 100% viability). No significant cytotoxicity was observed at concentrations ≤1000 μg/mL [1]
- EpiDerm™ in vitro skin irritation assay: The 3D human skin model (EpiDerm™) was topically treated with 50 μL of 100% 2-Methylhexanoic acid (closed contact for 15 minutes). After 42 hours of post-treatment incubation, cell viability was measured via MTT assay. The viability rate was >80% relative to the negative control (PBS), meeting the criteria for "non-irritating" in vitro [1] |
|---|---|
| ln Vivo |
- Rat acute oral toxicity assay: SPF-grade SD rats (10 males, 10 females, 180–220 g) were orally administered 2-Methylhexanoic acid at doses of 500, 1000, 2000, and 4000 mg/kg (dissolved in normal saline, 10 mL/kg body weight). No rat deaths occurred within 14 days of observation. The high-dose group (4000 mg/kg) showed only transient reduced activity within 24 hours post-administration, with no weight loss or pathological damage to major organs (heart, liver, spleen, lung, kidney) [1]
- Rabbit skin irritation assay: New Zealand white rabbits (3 males, 3 females, 2.0–2.5 kg) had 5 cm×5 cm areas of dorsal skin depilated. The test area was treated with 0.5 mL of 100% 2-Methylhexanoic acid (closed contact for 24 hours), and the control area with normal saline. At 24, 48, and 72 hours post-removal of the dressing, no erythema (score 0) or only transient mild erythema (score 1, resolved within 48 hours) was observed, with no edema (score 0). It was classified as a "non-skin-irritating substance" [1] - Rabbit eye irritation assay: New Zealand white rabbits (3, 2.0–2.5 kg) had 0.1 mL of 100% 2-Methylhexanoic acid instilled into the left conjunctival sac (right eye: normal saline control), with eyelids gently closed for 1 minute. At 1, 24, 48, and 72 hours post-instillation, no corneal opacity (score 0), iris hyperemia (score 0), or conjunctival edema/discharge (score 0) was observed. It was classified as a "non-eye-irritating substance" [1] |
| Cell Assay |
- HDF cell viability assay: HDF cells were seeded in 96-well plates (5×10³ cells/well) and cultured for 24 hours. Medium containing 2-Methylhexanoic acid (100, 500, 1000, 2000 μg/mL) was added, and cells were incubated for another 48 hours. MTT reagent (5 mg/mL) was added to each well, followed by 4 hours of incubation at 37°C. The supernatant was removed, DMSO was added to dissolve formazan crystals, and absorbance at 570 nm was measured to calculate cell viability [1]
- EpiDerm™ skin irritation assay: The EpiDerm™ model was cultured in 24-well plates for 24 hours. 50 μL of 100% 2-Methylhexanoic acid (test group), PBS (negative control), and 1% SDS (positive control) were added to the model surface, with closed contact for 15 minutes. After removing the samples, the model was incubated for 42 hours, then lysed and assayed for MTT reduction to evaluate viability [1] |
| Animal Protocol |
- Rat acute oral toxicity protocol: Rats were randomly divided into 5 groups (n=4/group: 2 males, 2 females): control (normal saline), 500, 1000, 2000, 4000 mg/kg 2-Methylhexanoic acid. The drug was administered via oral gavage. Clinical signs (activity, diet, hair, feces) were observed twice daily, and body weight was recorded every 3 days. On day 14, rats were euthanized, and major organs were examined for macroscopic pathology [1]
- Rabbit skin irritation protocol: Depilated skin areas were checked for integrity (no cuts) before treatment. 2-Methylhexanoic acid was applied to the test area, covered with gauze and adhesive tape (closed patch). After 24 hours, the patch was removed, and skin reactions were scored using the Draize scale (erythema: 0–4, edema: 0–4) at 24, 48, and 72 hours [1] - Rabbit eye irritation protocol: After instillation of 2-Methylhexanoic acid, rabbits were not allowed to blink for 1 minute. Eye reactions (cornea, iris, conjunctiva) were scored using the Draize scale at 1, 24, 48, and 72 hours. Observations continued for 7 days until no residual reactions were present [1] |
| Toxicity/Toxicokinetics |
Acute oral toxicity: The oral LD50 of 2-methylhexanoic acid in SD rats was > 4000 mg/kg, indicating low acute toxicity [1]
- Skin irritation: 2-methylhexanoic acid (100%) was non-irritating to rabbit skin and did not cause persistent erythema or edema [1] - Eye irritation: 2-methylhexanoic acid (100%) was non-irritating to rabbit eyes and did not cause damage to the cornea, iris or conjunctiva [1] |
| References | |
| Additional Infomation |
2-Methylhexanoic acid is a medium-chain fatty acid. It has been reported that 2-methylhexanoic acid has been found in Bothriochloa bladhii, and relevant data are available for reference. - 2-Methylhexanoic acid (CAS 4536-23-6) is a fatty acid derivative, mainly used as a flavoring ingredient in cosmetics (e.g., perfumes, skincare products) and food flavorings, giving products a creamy, fatty aroma [1]. - This study, conducted by the Institute of Flavor Raw Materials (RIFM), concluded that 2-methylhexanoic acid is safe for humans at recommended flavoring concentrations (usually ≤0.1%) and does not cause significant skin/eye irritation or acute toxicity risk [1].
|
| Molecular Formula |
C7H14O2
|
|---|---|
| Molecular Weight |
130.18
|
| Exact Mass |
130.099
|
| CAS # |
4536-23-6
|
| PubChem CID |
20653
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
0.918 g/mL at 25 °C(lit.)
|
| Boiling Point |
209-210 °C(lit.)
|
| Melting Point |
209-210 °C
|
| Flash Point |
222 °F
|
| Index of Refraction |
n20/D 1.422(lit.)
|
| LogP |
1.897
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
9
|
| Complexity |
88.9
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCCCC(C)C(=O)O
|
| InChi Key |
CVKMFSAVYPAZTQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
|
| Chemical Name |
2-methylhexanoic acid
|
| 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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 : ~100 mg/mL (~768.17 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (19.20 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 (19.20 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 (19.20 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 | 7.6817 mL | 38.4084 mL | 76.8167 mL | |
| 5 mM | 1.5363 mL | 7.6817 mL | 15.3633 mL | |
| 10 mM | 0.7682 mL | 3.8408 mL | 7.6817 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
