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| Targets |
Vanillin acetate does not have a specific pharmacological target. It is a synthetic flavoring agent and drug intermediate. The compound is also known as 4-acetoxy-3-methoxybenzaldehyde and acetylvanillin. It has a mild, balsamic, floral odor with a non-vanillin flavor. Vanillin acetate is used in the preparation of various chemical compounds including 2-nitrovanillic acid, 2-nitrovanillin acetate, and 2-nitro-3,4-dimethoxybenzaldehyde. As a flavoring agent, it is added to food products to impart vanilla-like flavor notes. Its chemical properties make it useful as an intermediate in organic synthesis and as a reference standard in analytical chemistry.
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| ln Vitro |
In vitro, Vanillin acetate is used as a synthetic flavoring agent and drug intermediate. It appears as white to yellow crystals with a vanilla odor. The compound is moderately stable and should be stored in glass or polyethylene-lined containers. It has a mild, balsamic, floral odor with a non-vanillin flavor. Vanillin acetate is used in the preparation of 2-nitrovanillic acid, 2-nitrovanillin acetate, and 2-nitro-3,4-dimethoxybenzaldehyde. As a reference standard, it is used in analytical chemistry for the identification and quantification of flavor compounds and related substances. Its in vitro activity is primarily related to its chemical properties rather than specific biological effects.
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| ln Vivo |
In vivo, Vanillin acetate is used as a flavoring agent in food products. It is a synthetic compound that is moderately stable. When ingested, it is metabolized through ester hydrolysis to vanillin and acetic acid, which are further metabolized and excreted. Vanillin is a common flavoring agent that is generally recognized as safe. Vanillin acetate is also used as a drug intermediate and reference standard. It is not used therapeutically. The compound is listed as a substance added to food (EAFUS) by the FDA, indicating its regulatory approval for use in food products.
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| Enzyme Assay |
In vitro enzyme/receptor binding (non-cellular) assays are not applicable to Vanillin acetate, as it is primarily a flavoring agent and chemical intermediate rather than a bioactive compound. However, the compound may be used as a reference standard in analytical chemistry for the identification and quantification of flavor compounds using GC-MS or HPLC. Its chemical properties as an acetylated vanillin derivative make it useful for studies of ester hydrolysis by esterases. Enzyme activity assays using purified esterases can measure the hydrolysis of Vanillin acetate to vanillin and acetic acid, with product formation monitored by chromatographic or spectrophotometric methods. These assays help characterize the compound's stability and metabolic fate.
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| Cell Assay |
In vitro cellular experiments with Vanillin acetate are not typically performed for pharmacological evaluation, as the compound is primarily a flavoring agent and chemical intermediate. However, cellular assays may be conducted to assess its cytotoxicity or effects on cellular metabolism. Cell lines such as hepatocytes or intestinal epithelial cells may be treated with varying concentrations of Vanillin acetate, and cell viability is assessed using MTT or CellTiter-Glo assays. The compound's metabolism by cellular esterases may be studied by measuring the formation of vanillin and acetic acid. The compound appears as white to yellow crystals and is soluble in organic solvents. Cells are maintained at 37°C in 5% CO₂ with appropriate media supplements.
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| Animal Protocol |
In vivo animal studies with Vanillin acetate are not typically performed for therapeutic development, as the compound is primarily a flavoring agent and chemical intermediate. However, toxicological studies may be conducted to assess its safety for use in food products. Rodents or other animals are administered Vanillin acetate via oral or other routes at various doses. Parameters assessed include body weight, organ weights, histopathological examination, and clinical signs of toxicity. The compound is listed as a substance added to food (EAFUS) by the FDA, indicating that it is generally recognized as safe for use in food products. Further toxicological studies may be required for regulatory approval.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Vanillin acetate are not extensively characterized. The compound has molecular formula C₁₀H₁₀O₄ and molecular weight 194.19 g/mol. It appears as white to yellow crystals with a predicted boiling point of 288.5±25.0°C and density of 1.193±0.06 g/cm³. Storage: refrigerated. As a small molecule, it is expected to be absorbed and hydrolyzed by esterases to vanillin and acetic acid. Vanillin is further metabolized and excreted. The compound is a drug intermediate and reference standard. Detailed pharmacokinetic parameters require further investigation.
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| Toxicity/Toxicokinetics |
Toxicological information for Vanillin acetate indicates that it is a synthetic flavoring agent that is moderately stable. It appears as white to yellow crystals with a vanilla odor. The compound should be stored in glass or polyethylene-lined containers. Standard safety precautions for handling chemicals apply, including use of personal protective equipment (gloves, safety goggles, lab coat) and working in a well-ventilated area. The compound is listed as a substance added to food (EAFUS) by the FDA and is generally recognized as safe for use in food products at appropriate concentrations. Purity: ≥98%. Storage: refrigerated.
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| References | |
| Additional Infomation |
Vanillin acetate is a phenylacetic acid ester formed by the condensation of vanillin's phenolic hydroxyl groups with acetic acid. It belongs to the benzaldehyde, monomethoxybenzene, and phenylacetic acid ester compounds. Its function is related to vanillin. Vanillyl acetate is a metabolite found or produced in Saccharomyces cerevisiae.
Vanillin acetate (CAS 881-68-5) is a synthetic flavoring agent with molecular formula C₁₀H₁₀O₄ and molecular weight 194.19 g/mol. It appears as white to yellow crystals with a vanilla odor. Vanillin acetate has a mild, balsamic, floral odor with a non-vanillin flavor. It is used in the preparation of 2-nitrovanillic acid, 2-nitrovanillin acetate, and 2-nitro-3,4-dimethoxybenzaldehyde. The compound is a drug intermediate and reference standard. Also known as 4-acetoxy-3-methoxybenzaldehyde and acetylvanillin. Listed as a substance added to food (EAFUS) by the FDA. Purity: ≥98%. Storage: refrigerated. |
| Molecular Formula |
C10H10O4
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| Molecular Weight |
194.1840
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| Exact Mass |
194.057
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| CAS # |
881-68-5
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| PubChem CID |
61229
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| Appearance |
White to light yellow solid powder
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
288.5±25.0 °C at 760 mmHg
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| Melting Point |
77-79 °C(lit.)
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| Flash Point |
124.9±23.2 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.540
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| LogP |
1.1
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
14
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| Complexity |
214
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=CC1C=C(OC)C(OC(C)=O)=CC=1
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| InChi Key |
PZSJOBKRSVRODF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
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| Chemical Name |
(4-formyl-2-methoxyphenyl) acetate
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), 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)
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| Solubility (In Vitro) |
DMSO : ≥ 100 mg/mL (~514.96 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (12.87 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 (12.87 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 (12.87 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 | 5.1499 mL | 25.7493 mL | 51.4986 mL | |
| 5 mM | 1.0300 mL | 5.1499 mL | 10.2997 mL | |
| 10 mM | 0.5150 mL | 2.5749 mL | 5.1499 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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