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Dehydroacetic acid sodium (Sodium dehydroacetate)

Cat No.:V52962 Purity: ≥98%
Dehydroacetic acid sodium is a pyran analogue used as an antibacterial and antifungal compound/agent and also has phytotoxic effects.
Dehydroacetic acid sodium (Sodium dehydroacetate)
Dehydroacetic acid sodium (Sodium dehydroacetate) Chemical Structure CAS No.: 4418-26-2
Product category: Bacterial
This product is for research use only, not for human use. We do not sell to patients.
Size Price Stock Qty
1g
Other Sizes
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Product Description
Dehydroacetic acid sodium is a pyran analogue used as an antibacterial and antifungal compound/agent and also has phytotoxic effects.
Dehydroacetic acid sodium (CAS# 4418-26-2), also known as Sodium dehydroacetate, is a pyrone derivative that acts as an antibacterial and antifungal agent. With a molecular formula of C8H7NaO4 and a molecular weight of 190.13, this compound is a sodium salt derivative of dehydroacetic acid. It is used as a food additive, preservative, and antimicrobial agent. It is often used in products labeled as "paraben-free" and is considered safe for human use by regulatory bodies. It also has phytotoxic effects.
Biological Activity I Assay Protocols (From Reference)
Targets
Dehydroacetic acid sodium targets bacteria and fungi. As a pyrone derivative, its mechanism of action involves disrupting microbial cell membranes and inhibiting essential metabolic processes. It is a broad-spectrum antimicrobial agent used as a preservative in food, cosmetics, and personal care products. It also has phytotoxic effects.
ln Vitro
In vitro, Dehydroacetic acid sodium demonstrates antibacterial and antifungal activity. Its activity is typically assessed in antimicrobial susceptibility tests against various bacterial and fungal strains. The minimum inhibitory concentration (MIC) is determined to evaluate its potency. It is a broad-spectrum antimicrobial agent.
ln Vivo
In vivo, Dehydroacetic acid sodium is used as a preservative in food, cosmetics, and personal care products. It is considered safe for human use by regulatory bodies and is often used in "paraben-free" products. Its antimicrobial activity helps to prevent spoilage and extend the shelf life of products.
Enzyme Assay
For antimicrobial susceptibility testing, Dehydroacetic acid sodium is evaluated against bacteria and fungi using standard broth microdilution or agar diffusion methods. Serial dilutions of the compound are prepared in appropriate growth media and inoculated with standardized microbial suspensions. The minimum inhibitory concentration (MIC) is determined after incubation.
Cell Assay
For cellular studies, bacterial or fungal cultures are grown in appropriate media and treated with Dehydroacetic acid sodium at various concentrations. Microbial growth inhibition is assessed by measuring optical density or by colony counting. The compound's antimicrobial activity is confirmed by these assays.
Animal Protocol
In vivo studies for Dehydroacetic acid sodium are conducted in the context of its use as a preservative. Safety and efficacy studies are performed to assess its antimicrobial activity in formulated products and its safety for human use. It is considered safe for use in food and cosmetics by regulatory bodies.
ADME/Pharmacokinetics
Pharmacokinetic properties of Dehydroacetic acid sodium are not extensively detailed in the provided sources. It has a molecular weight of 190.13 and is a white powder. It should be stored at -20°C. As a food additive, its safety and metabolism have been studied.
Toxicity/Toxicokinetics
Interactions
This study investigated the toxicological enhancement effects of two food additives in male and female Wistar rats. Rats were fed a diet supplemented with sodium dehydroacetate (DHA-Na) and butylated hydroxytoluene (BHT) for 6 months. Results showed that no significant toxicological enhancement was observed in the combination of DHA-Na and BHT, regardless of dosage.
Dehydroacetic acid sodium is considered safe for human use by regulatory bodies and is often used in "paraben-free" products. It has phytotoxic effects. Standard safety precautions should be followed when handling it. It is intended for research and industrial use and is not for human therapeutic applications.
References
[1]. Baldwin AG, et al. Synthesis and antibacterial activities of enamine derivatives of dehydroacetic acid. Med Chem Res. 2018;27(3):884-889.
Additional Infomation
Sodium dehydroacetate is a white powder. It can be used as a bactericide, plasticizer, toothpaste agent, and food preservative.
See also: Sodium dehydroacetate (note moved to).
Dehydroacetic acid sodium is a pyrone derivative with a molecular formula of C8H7NaO4 and a molecular weight of 190.13. It acts as an antibacterial and antifungal agent and is used as a food additive, preservative, and antimicrobial agent. This research compound is for laboratory use only and has not been approved for clinical applications.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C8H7NAO4
Molecular Weight
190.13
Exact Mass
190.024
CAS #
4418-26-2
PubChem CID
23675081
Appearance
Off-white to yellow solid powder
Boiling Point
332.6ºC at 760 mmHg
Melting Point
~295 °C (dec.)
Flash Point
150.6ºC
LogP
1.294
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Heavy Atom Count
13
Complexity
314
Defined Atom Stereocenter Count
0
SMILES
C([C-]1C(OC(C)=CC1=O)=O)(=O)C.[Na+]
InChi Key
DSOWAKKSGYUMTF-GZOLSCHFSA-M
InChi Code
InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1/b7-5+;
Chemical Name
sodium;(1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
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 Data
Solubility (In Vitro)
DMSO : 125 mg/mL (657.44 mM)
Solubility (In Vivo)
Solubility in Formulation 1: ≥ 2.08 mg/mL (10.94 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 20.8 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: ≥ 2.08 mg/mL (10.94 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 20.8 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.

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Solubility in Formulation 3: ≥ 2.08 mg/mL (10.94 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 20.8 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.


 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 5.2596 mL 26.2978 mL 52.5956 mL
5 mM 1.0519 mL 5.2596 mL 10.5191 mL
10 mM 0.5260 mL 2.6298 mL 5.2596 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.

Calculator

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An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
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  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

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What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
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  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

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Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
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In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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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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