3D Mol Similar

Sodium acetate trihydrate

: Iupac Name：sodium;acetate;trihydrate; CAS No.: 6131-90-4; Molecular Weight：136.079; Modify Date.: 2022-11-10 22:44; Introduction: Sodium acetate trihydrate is the trihydrate sodium salt oaf acetic acid.In the food industry, sodium acetate is used as an acidity regulator, emulsifier, and preservative. It can give potato chips a salt and vinegar flavor. In pharmaceutical industry, it is used for replenishing lost electrolytes, as a diuretic, and in reusable heating pads and hand warmers. Sodium acetate trihydrate can be used to neutralize the industrial mineral acids discharge. In the textile and synthetic rubber production, it is used to neutralize sulfuric acids, facilitate aniline dye take up, and protect aniline day. In the leather industry, it is used as a buffering agent for leather tanning. Furthermore, sodium acetate trihydrate is used as buffers in the production of cosmetics and petroleum products and in electroplating industry. View more+

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1. Names and Identifiers

: 1.1 Name; Sodium acetate trihydrate; 1.2 Synonyms; Acetic acid sodium trihydrate Acetic acid sodium·trihydrate Acetic acid, sodium salt trihydrate, for analysis Acetic acid, sodium salt trihydrate, for analysis ACS EINECS 204-823-8 MFCD00071557 SodiuM Acetate (AS) SodiuM Acetate, Trihydrate, HPLC Grade sodium,acetate,trihydrate; View all

1.3 CAS No.: 6131-90-4

1.4 CID: 23665404

1.5 EINECS(EC#): 204-814-9

1.6 Molecular Formula: C2H9NaO5 (isomer)

1.7 Inchi: InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1

1.8 InChIkey: AYRVGWHSXIMRAB-UHFFFAOYSA-M

1.9 Canonical Smiles: CC(=O)[O-].O.O.O.[Na+]

1.10 Isomers Smiles: CC(=O)[O-].O.O.O.[Na+]

2. Properties

2.1 Density: 1,45

2.1 Melting point: 58℃

2.1 Boiling point: 117.1 °C at 760 mmHg

2.1 Flash Point: 40 °C

2.1 Precise Quality: 136.03500

2.1 PSA: 67.82000

2.1 logP: -1.43670

2.1 Solubility: 762 g/L (20 oC)

2.2 Appearance: white to colourless crystals or powder

2.3 Storage: Sodium acetate should be stored in airtight containers.

2.4 Chemical Properties: white to colourless crystals or powder

2.5 Color/Form: WHITE GRANULAR POWDER OR MONOCLINIC CRYSTALS
Colorless

2.6 Odor: Slight acetic acid

2.7 PH: 7.5-9.0 (25℃, 50mg/mL in H2O)

2.8 pKa: 4.76 (acetic acid)(at 25℃)

2.9 Water Solubility: 762 g/L (20 oC)

2.10 Spectral Properties: INDEX OF REFRACTION: 1.464

2.11 Stability: Stable. Incompatible with strong oxidizing agents, halogens.

2.12 StorageTemp: Store at +5°C to +30°C.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 242 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 239 of 242 companies. For more detailed information, please visit ECHA C&L website

Of the 3 notification(s) provided by 3 of 242 companies with hazard statement code(s):

H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (33.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

3.2 Produe Method: Sodium acetate is prepared by neutralization of acetic acid withsodium carbonate.

3.3 Usage: Used as buffers.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Exposure Standards and Regulations: Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl sodium acetate, approved on the basis of safety and effectiveness by FDA under sections 505 and 507 of the Federal Food, Drug, and Cosmetic Act.
Substances migrating to food from cotton and cotton fabrics used in dry food packaging that are generally recognised as safe for their intended use include sodium acetate.
Substance added directly to human food affirmed as generally recognized as safe (GRAS) when in compliance with specified requirements.
Sodium acetate used as a general purpose food additivin animal drugs, feeds, and related products is generally recognized as safe when used in accordance with good manufacturing or feeding practice.; View all

4.2 RIDADR: NONH for all modes of transport

4.2 Formulations/Preparations: GRADES: HIGHEST PURITY; PURE FUSED; CP; NF; TECHNICAL; FCC
There are several commercial grades of sodium acetate. Anhydrous 99.0% purity is available as technical, USP and photo grade. Photo grade has a more narrow particle size distribution and the particle density is greater and more uniform. Sodium acetate 60% is available as technical, NF, and Food Chemicals Codex. In the form of clean fine crystals, this trihydrate contains about 40% water of crystallization. Commercial solutions, 33%, are also available
Generic solution 2 mEq/ml in 20, 50, and 100 ml containers and 4 mEq/ml in 50 and 100 ml containers.

4.3 Incompatibilities: Sodium acetate reacts with acidic and basic components. It willreact violently with fluorine, potassium nitrate, and diketene.

4.4 WGK Germany: 1

4.4 RTECS: AJ4580000

4.4 Reactivities and Incompatibilities: Violent reaction with flourine and potassium nitrate, diketene.

4.5 Report: Reported in EPA TSCA Inventory.

4.6 Safety: When Sodium acetate is heated to decomposition it will emit acrid smoke and irritating fumes.
Hazard Codes:?Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25: Avoid contact with skin and eyes.?
S36: Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 1
RTECS: AJ4580000
HS Code: 29152200

4.7 Specification: ?Sodium acetate , with CAS number of 6131-90-4, can be called Natrium acetate-3-wasser ; Plasmafusin ; Sodium acetate trihydrate ; Thomaegelin ; Tutofusin . Sodium acetate , (also sodium ethanoate) is the Sodium salt of Acetic acid. It is an cheap chemical produced in industrial quantities for a wide range of uses. It is a?white to colourless crystals or powder.

4.8 Toxicity: LD50 orally in Rabbit: 3530 mg/kg LD50 dermal Rabbit > 10000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

6131-90-4Total: 13 Synthesis Route

64-19-7 137 Suppliers

6131-90-4 495 Suppliers

Literatures:
Chemiker-Zeitung, Chemische Apparatur, vol. 29, p. 181
Yield: null

127-09-3 740 Suppliers

6131-90-4 495 Suppliers

Literatures:
Liebigs Annalen der Chemie, , vol. 115, p. 116 - 116
Yield: null

97984-89-9

6131-90-4 495 Suppliers

Literatures:
Rec. Trav. Chim., , vol. 66, p. 199 - 200 Na: SVol.4, 32, page 1438 - 1440
Yield: null

View all

8. Precursor and Product

precursor:

497-19-8

141-78-6

543-80-6

7732-18-5

141-53-7

1310-73-2

201230-82-2

67-56-1

7647-14-5

60-35-5

127-09-3

64-19-7

97984-89-9

View all

product :

7732-18-5

5613-52-5

127-09-3

6923-52-0

58518-78-8

9. Other Information

9.0 Usage: Sodium acetate trihydrate is used in various applications. It is used as a buffer of pH range in between to 4.0 to 6.0. It is also used in the purification and precipitation of nucleic acids and in protein crystallization. It is used as mordant dyeing, as a pickling agent in chrome tanning, as a neutralizer in waste streams containing sulfuric acid in textile industry and as a photoresist while using aniline dyes. It plays an important role to retard vulcanization of chloroprene in synthetic rubber production. It is a precursor to prepare ester from alkyl halide.

9.1 Usage: In photography, analytical laboratory as buffer and in pharmaceutical.Sodium acetate trihydrate is used in various applications. It is used as a buffer of a pH range in between to 4.0 to 6.0. It is also used in the purification and precipitation of nucleic acids and in protein crystallization. It is used as a mordant dyeing, as a pickling agent in chrome tanning, as a neutralizer in waste streams containing sulfuric acid, in the textile industry and as a photoresist while using aniline dyes. It plays an important role to retard vulcanization of chloroprene in synthetic rubber production. It is a precursor to prepare ester from alkyl halide.

9.2 Merck: 14,8571

9.3 BRN: 3732037

9.4 Description: Sodium acetate trihydrate is the trihydrate sodium salt oaf acetic acid.
In the food industry, sodium acetate is used as an acidity regulator, emulsifier, and preservative. It can give potato chips a salt and vinegar flavor. In pharmaceutical industry, it is used for replenishing lost electrolytes, as a diuretic, and in reusable heating pads and hand warmers. Sodium acetate trihydrate can be used to neutralize the industrial mineral acids discharge. In the textile and synthetic rubber production, it is used to neutralize sulfuric acids, facilitate aniline dye take up, and protect aniline day. In the leather industry, it is used as a buffering agent for leather tanning. Furthermore, sodium acetate trihydrate is used as buffers in the production of cosmetics and petroleum products and in electroplating industry.

9.5 Chemical Properties: white to colourless crystals or powder

9.6 Chemical Properties: Anhydrous salt is a colorless crystalline solid; density 1.528 g/cm3; melts at 324°C; very soluble in water; moderately soluble in ethanol. The colorless crystalline trihydrate has a density 1.45 g/cm3; decomposes at 58°C; is very soluble in water; pH of 0.1M aqueous solution is 8.9; moderately soluble in ethanol, 5.3 g/100mL.

9.7 Chemical Properties: Sodium acetate occurs as colorless, transparent crystals or a granular crystalline powder with a slight acetic acid odor.

9.8 Uses: Used as buffers.

9.9 Uses: Sodium acetate is a mordant in dyeing. Other applications are in photography, as an additive to food, in purification of glucose, in preservation of meat, in tanning, and as a dehydrating agent. In analytical chemistry it is used to prepare buffer solution.

9.10 Preparation: Sodium acetate is prepared by reacting sodium hydroxide or sodium carbonate with acetic acid in aqueous solution. The solution is evaporated to obtain hydrated crystals of sodium acetate.
NaOH + CH3COOH → CH3COONa + H2O
Na2CO3 + CH3COOH → 2CH3COONa + CO2 + H2O

9.11 Production Methods: Sodium acetate is prepared by neutralization of acetic acid with sodium carbonate.

9.12 General Description: Sodium acetate trihydrate can be obtained from the crystallization of sodium acetate in water. On heating at 75°C, it melts, while on heating above 120°C it loses water of crystallization and gets converted into anhydrous form. The hyperfine proton and ¹³C splittings have been evaluated by recording ESR spectra of its irradiated single crystals. ESR studies suggested the existence of trapped methyl radicals. Its crystals are monoclinic and its crystal structure has been investigated by photographic methods. Unit cell parameters were evaluated.

10. Computational chemical data

Molecular Weight: 136.079g/mol
Molecular Formula: C₂H₉NaO₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 136.03476767
Monoisotopic Mass: 136.03476767
Complexity: 34.6
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 43.1
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 5
CACTVS Substructure Key Fingerprint: AAADccBAOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

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Chemical Sodium acetate trihydrate CAS：6131-90-4

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Time: 2024/11/15

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