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Sodium benzoate

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Name

Sodium benzoate

EINECS 208-534-8
CAS No. 532-32-1 Density 1,44 g/cm3
PSA 40.13000 LogP 0.05010
Solubility H2O: 1 M at 20 °C, clear, colorless Melting Point >300 °C(lit.)
Formula C7H5NaO2 Boiling Point 249.3 °C at 760 mmHg
Molecular Weight 144.12 Flash Point 111.4 °C
Transport Information Appearance white crystalline powder
Safety 24/25-36-26 Risk Codes 36/37/38-62-63-68
Molecular Structure Molecular Structure of 532-32-1 (Sodium benzoate) Hazard Symbols IrritantXi
Synonyms

Ucephan;FEMA Number 3025;Sobenate;Sodium Benzoate (food grade);FEMA No. 3025;Sodium benzoate (TN);Sodium benzoate solution;EPA Pesticide Chemical Code 009103;Benzoate of soda;Benzoic acid, sodium salt;Antimol;Sodium benzoate [USAN:JAN];Sodium benzoate (JP14/NF);Benzoan sodny [Czech];Benzoic acid,compounds,sodium salt;Benzoesaeure (na-salz) [German];Sodium Benzoic acid;Sodium Benzoate - BP98;

 

Sodium benzoate Synthetic route

100-52-7

benzaldehyde

532-32-1

sodium benzoate

Conditions
ConditionsYield
With tetraphosphonium peroxodiphosphate; water In phosphate buffer pH=4.0 - 10.0; Kinetics; Product distribution; Further Variations:; flash-photolysis; UV-irradiation;100%
With sodium hydroxide; sodium periodate; ruthenium trichloride In water at 35℃; Kinetics; Mechanism; Thermodynamic data; other temperatures; dependence on the concentrations of substrate, base; ΔE(excit.), ΔH(excit.), ΔS(excit.);
85057-92-7

2-Nonylsulfonyl-1-phenyl-1-ethanon

A

532-32-1

sodium benzoate

B

85057-99-4

1-(Brommethylsulfonyl)nonan

Conditions
ConditionsYield
With sodium hydroxide; bromine In ethanol for 12h; Ambient temperature;A n/a
B 98%
100-51-6

benzyl alcohol

532-32-1

sodium benzoate

Conditions
ConditionsYield
With oxygen; sodium hydroxide In neat (no solvent) at 179.84℃; for 8h; Reagent/catalyst;92%
With sodium hydroxide; palladium on activated charcoal In diethylene glycol dimethyl ether at 160℃; for 16h;80%
With oxygen; sodium hydroxide at 200℃; for 10h; Neat (no solvent); neat (no solvent);75%
With nitric oxide; sodium hydride In 1,4-dioxane at 20℃; for 24h;43%
With oxygen; sodium hydroxide at 30 - 90℃; under 760.051 Torr; for 0.133333h; Kinetics; Catalytic behavior; Time; Microwave irradiation;
85057-95-0

2-<(1-Ethylnonyl)sulfonyl>-1-phenyl-1-ethanon

A

532-32-1

sodium benzoate

B

85058-00-0

1-Brommethylsulfonyl-1-ethylnonan

Conditions
ConditionsYield
With sodium hydroxide; bromine In ethanol for 12h; Ambient temperature;A n/a
B 91%
108-86-1

bromobenzene

201230-82-2

carbon monoxide

A

532-32-1

sodium benzoate

B

141-53-7

sodium formate

Conditions
ConditionsYield
With sodium hydroxide; tetraethylammonium iodide; triphenylphosphine; bis(benzonitrile)palladium(II) dichloride In water; m-xylene at 85 - 90℃; for 14h; Product distribution; influence of various PTC; effect of molar ratio;A 90%
B 9.3%
93-58-3

benzoic acid methyl ester

124-41-4

sodium methylate

A

67-56-1

methanol

B

532-32-1

sodium benzoate

C

115-10-6

Dimethyl ether

D

120-51-4

benzoic acid benzyl ester

Conditions
ConditionsYield
at 180℃;
93-58-3

benzoic acid methyl ester

124-41-4

sodium methylate

A

67-56-1

methanol

B

532-32-1

sodium benzoate

C

115-10-6

Dimethyl ether

Conditions
ConditionsYield
at 175℃;
67-56-1

methanol

1074-12-0

phenylglyoxal hydrate

124-41-4

sodium methylate

532-32-1

sodium benzoate

67-56-1

methanol

94-46-2

isoamyl benzoate

124-41-4

sodium methylate

532-32-1

sodium benzoate

67-56-1

methanol

120-51-4

benzoic acid benzyl ester

124-41-4

sodium methylate

532-32-1

sodium benzoate

67-56-1

methanol

53907-33-8

acetic acid 1-bromo-2-oxo-2-phenyl-ethyl ester

124-41-4

sodium methylate

A

93-58-3

benzoic acid methyl ester

B

532-32-1

sodium benzoate

93-99-2

benzoic acid phenyl ester

7381-16-0

1,2-disodiotetraphenylethane

A

532-32-1

sodium benzoate

B

92-52-4

biphenyl

C

632-51-9

1,1,2,2-tetraphenylethylene

64-17-5

ethanol

sodium benzoylacetonate

A

532-32-1

sodium benzoate

B

93-89-0

benzoic acid ethyl ester

C

141-78-6

ethyl acetate

D

98-86-2

acetophenone

Conditions
ConditionsYield
at 150℃;
93-89-0

benzoic acid ethyl ester

141-52-6

sodium ethanolate

A

532-32-1

sodium benzoate

B

60-29-7

diethyl ether

Conditions
ConditionsYield
at 160℃;
939-56-0

benzoyloxyacetonitrile

141-52-6

sodium ethanolate

A

532-32-1

sodium benzoate

B

93-89-0

benzoic acid ethyl ester

C

143-33-9

sodium cyanide

1623-99-0

phenyl sodium

15719-64-9, 15719-76-3, 97762-63-5

methylammonium carbonate

532-32-1

sodium benzoate

1204-50-8

benzhydrol sodium salt

A

532-32-1

sodium benzoate

B

101-81-5

Diphenylmethane

C

71-43-2

benzene

Conditions
ConditionsYield
at 250℃;
7381-16-0

1,2-disodiotetraphenylethane

100-52-7

benzaldehyde

A

532-32-1

sodium benzoate

B

632-51-9

1,1,2,2-tetraphenylethylene

C

100-51-6

benzyl alcohol

Conditions
ConditionsYield
folgendes Zersetzen mit Wasser; reagiert entsprechend mit Furfurol;
100-52-7

benzaldehyde

A

532-32-1

sodium benzoate

B

120-51-4

benzoic acid benzyl ester

Conditions
ConditionsYield
With sodium amalgam beim Erhitzen im CO2-Strom;
75-52-5

nitromethane

64-17-5

ethanol

134-81-6

benzil

A

532-32-1

sodium benzoate

B

93-89-0

benzoic acid ethyl ester

Conditions
ConditionsYield
Natriumverbindung reagiert;
532-32-1

sodium benzoate

542-88-1

bis(2-chloromethyl)ether

131853-06-0

benzoyloxymethyl ether

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 100℃;100%
In N,N-dimethyl-formamide at 70℃; for 16h;91%
532-32-1

sodium benzoate

7601-44-7, 90201-85-7, 93473-64-4

trans-2-(methoxycyclohexyl)methanesulphonate

92864-37-4, 7429-22-3

cis-1-(benzoyloxy)-2-methoxycyclohexane

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 6h; Heating;100%
532-32-1

sodium benzoate

1694-29-7

3-chloropentane-2,4-dione

4620-47-7

benzoic acid 1-acetyl-2-oxopropyl ester

Conditions
ConditionsYield
In dimethyl sulfoxide for 3h;100%
In dimethyl sulfoxide at 20℃; for 3h;
532-32-1

sodium benzoate

816-40-0

1-Bromo-2-butanone

80387-17-3

3-oxo-2-butyl benzoate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20℃; for 3.75h;100%
532-32-1

sodium benzoate

5332-06-9

4-bromobutanenitrile

75272-93-4

4-benzoyloxybutyronitrile

Conditions
ConditionsYield
With tetra(n-butyl)ammonium hydrogensulfate In acetone for 4h; Molecular sieve; ethanol;100%
532-32-1

sodium benzoate

1453106-62-1

bis((4R,5S)-4-(bromomethyl)-5-phenyl-4,5-dihydrooxazol-2-yl)methane

1453106-66-5

((4S,4'S,5S,5'S)-2,2'-methylenebis(5-phenyl-4,5-dihydrooxazol-4,2-diyl))bis(methylene)dibenzoate

Conditions
ConditionsYield
In dimethyl sulfoxide at 50℃; for 12h; Inert atmosphere; Schlenk technique; Sealed tube;100%
532-32-1

sodium benzoate

3597-91-9

biphenyl-4-yl methanol

38418-12-1

[1,1'-biphenyl]-4-ylmethyl benzoate

Conditions
ConditionsYield
Stage #1: biphenyl-4-yl methanol With 1,2-Diiodoethane; N,N-dimethyl-formamide; triphenylphosphine at 20℃; for 0.0166667h; Sealed tube; Inert atmosphere;
Stage #2: sodium benzoate at 20℃; Sealed tube; Inert atmosphere;
100%
532-32-1

sodium benzoate

C39H56N6O10SSi2

2-(((2R,3R,4R,5R)-4-((tert-butyldimethylsilyl)oxy)-5-(((tert-butyldimethylsilyl)oxy)methyl)-2-(6-(N-(2-nitrobenzyl)benzamido)-9H-purin-9-yl)tetrahydrofuran-3-yl)oxy)ethyl benzoate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 20 - 90℃;100%
532-32-1

sodium benzoate

39021-76-6, 41548-14-5

2,3,2',3'-tetra-O-benzyl-4,6,4',6'-tetra-O-(methylsulfonyl)-α,α-trehalose

41548-11-2

4,6,4',6'-tetra-O-benzoyl-2,3,2',3'-tetra-O-benzyl-(α,-D-galactopyranosyl α-D-galactopyranoside)

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 130℃; for 20h;99%
532-32-1

sodium benzoate

70905-45-2

1,3-dichloro-2-(methoxymethoxy)propane

110874-21-0

2-(methoxymethoxy)-1,3-propanediyl dibenzoate

Conditions
ConditionsYield
With 15-crown-5 In N,N-dimethyl-formamide for 18h; Reflux;99%
With 15-crown-5 In N,N-dimethyl-formamide for 48h; Heating;95%
532-32-1

sodium benzoate

1079-02-3

benzoic acid-2,3,4,5,6-d5

Conditions
ConditionsYield
With 10% Pt/activated carbon; water-d2 In isopropyl alcohol at 20℃; for 24h; Sealed tube; Inert atmosphere;99%
With deuterated Raney nickel In water-d2 at 70 - 80℃; for 18h;
532-32-1

sodium benzoate

39516-78-4

4-bromo-2,2,6,6-tetramethyl-3,5-heptanedione

69825-65-6

4-benzoyloxy-2,2,6,6-tetramethylheptan-3,5-dione

Conditions
ConditionsYield
In dimethyl sulfoxide for 3h;99%
532-32-1

sodium benzoate

1871-57-4

2-chloromethyl-3-chloroprop-1-ene

39185-03-0

1,3-dibenzoyl-(2-methylidene)-1,3-propanediol

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 80℃; for 12h;99%
In N,N-dimethyl-formamide for 4h; Heating;73%
532-32-1

sodium benzoate

916235-41-1

(R)-1-O-benzyloxy-5-iodo-4-methylpentane

916235-46-6

C20H24O3

Conditions
ConditionsYield
In N,N-dimethyl-formamide99%
532-32-1

sodium benzoate

hexammine cobalt(III) chloride

sodium hexaamminecobalt(III) benzoate monohydrate

Conditions
ConditionsYield
In water dissolving of (Co(NH3)6)Cl3 (1 equiv.) in hot water, addn. of sodium benzoate (3 equiv.); slow cooling; crystn. for 6 days; filtration, crystn. from supernatant soln., combining of cryst.; drying in air; elem. anal.;99%
532-32-1

sodium benzoate

1094603-22-1

((1R,3R,4R,7S)-7-(benzyloxy)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl)methyl methanesulfonate

1094603-23-2

((1R,3R,4R,7S)-7-(benzyloxy)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl)methyl benzoate

Conditions
ConditionsYield
In dimethyl sulfoxide at 100℃; for 5h;99%
In N,N-dimethyl-formamide at 90℃; for 18h;97%
In N,N-dimethyl-formamide97%
532-32-1

sodium benzoate

62790-26-5

sodium benzoate-d5

Conditions
ConditionsYield
With 10% Pt/activated carbon; water-d2 In isopropyl alcohol at 20℃; for 24h; Sealed tube; Inert atmosphere;99%
532-32-1

sodium benzoate

92473-47-7

(3,3-dimethylbutynyl)(phenyl)iodonium tosylate

A

591-50-4

iodobenzene

B

104911-35-5

1-(3,3-dimethyl-1-butynyl) benzoate

Conditions
ConditionsYield
In dichloromethane on benzoate loaded Amberlyst column;A 98%
B 40%
532-32-1

sodium benzoate

90653-39-7

C44H74O21S2

90634-05-2

1,3,4,6-tetra-O-pivaloyl-β-D-fructofuranosyl 4-O-benzoyl-2-O-mesyl-3,6-di-O-pivaloyl-α-D-galactopyranoside

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 130℃; for 48h;98%
532-32-1

sodium benzoate

87907-94-6, 87907-96-8

dimethylamino-3-O-methanesulfonyl-2-didesoxy-3,4-β-D,L-threo-pentopyranoside de methyle

87907-97-9, 87908-00-7

O-benzoyl-3-dimethylamino-2-didesoxy-2,4-α-D,L-threo-pentopyranoside de methyle

Conditions
ConditionsYield
In N,N,N,N,N,N-hexamethylphosphoric triamide at 120℃; for 3h;98%
532-32-1

sodium benzoate

125258-16-4

DL-(1,2/3,4,5)-1,2,3-tri-O-benzyl-4-O-methanesulfonyl-5-methanesulfonyloxymethyl-1,2,3,4-cyclohexanetetrol

125258-19-7

DL-(1,2,4/3,5)-4-O-benzoyl-5-benzoyloxymethyl-1,2,3-tri-O-benzyl-1,2,3,4-cyclohexanetetrol

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 120℃;98%
532-32-1

sodium benzoate

67219-44-7

(2-(bromomethyl)benzyl)triphenyl-1-phosphonium bromide

[(o-benzoyloxymethyl)phenylmethyl]triphenylphosphonium bromide

Conditions
ConditionsYield
In water; acetone Ambient temperature;98%
532-32-1

sodium benzoate

357399-55-4

methyl 2-phthalimido-2-deoxy-3,4,6-tris-(O-methanesulfonyl)-β-D-glucopyranoside

methyl 2-phthalimido-2-deoxy-4,6-bis-(O-benzoyl)-3-(O-methanesulfonyl)-β-D-galactopyranoside

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 140℃; for 24h;98%
532-32-1

sodium benzoate

293751-32-3

((1R,3R,4R,7S)-3-(6-benzamido-9H-purin-9-yl)-7-(benzyloxy)-2,5-dioxabicyclo[2.2.1]heptan-1-yl)methyl methanesulfonate

293751-33-4

((1R,3R,4R,7S)-3-(6-benzamido-9H-purin-9-yl)-7-(benzyloxy)-2,5-dioxabicyclo[2.2.1]heptan-1-yl)methylbenzoate

Conditions
ConditionsYield
In dimethyl sulfoxide at 100℃; for 2h;98%
In N,N-dimethyl-formamide at 90℃; for 7h;88%
In N,N-dimethyl-formamide at 90℃; for 7h;88%
In N,N-dimethyl-formamide88%
67-56-1

methanol

532-32-1

sodium benzoate

lead(II) nitrate

[lead(II)(benzoate)2(methanol)2]

Conditions
ConditionsYield
In methanol Pb(NO3)2 (1 mmol) added to soln. of NaC6H5COO (2 mmol), stirred at 0°C for 30 min; toluene added, crystd. in refrigerator for 2 d; elem. anal.;98%
21087-29-6

trans-3-phenylprop-2-enyl chloride

532-32-1

sodium benzoate

5320-75-2

cinnamyl benzoate

Conditions
ConditionsYield
With (S)-[ruthenium(2-methyl-4-(C(CH3)3)-1-(COOCH2CH2P(phenyl)2))cyclopentadienyl)(CH3CN)2]PF6 In tetrahydrofuran at 25℃; for 7h; Inert atmosphere;98%
21087-29-6

trans-3-phenylprop-2-enyl chloride

532-32-1

sodium benzoate

(R)-1-phenyl-2-propen-1-yl benzoate

Conditions
ConditionsYield
With (S)-[ruthenium(2-methyl-4-(C(CH3)3)-1-(COOCH2CH2P(phenyl)2))cyclopentadienyl)(CH3CN)2]PF6 In tetrahydrofuran at 25℃; for 2h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;98%
532-32-1

sodium benzoate

221527-77-1

(E)-1-(3-chloropropa-1-en-1-yl)-4-(trifluoromethyl)benzene

1207287-91-9

(R)-1-(4-trifluoromethylphenyl)-2-propenyl benzoate

Conditions
ConditionsYield
With (S)-[ruthenium(2-methyl-4-(C(CH3)3)-1-(COOCH2CH2P(phenyl)2))cyclopentadienyl)(CH3CN)2]PF6 In tetrahydrofuran at 25℃; for 2h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;98%

Sodium benzoate Specification

Sodium benzoate with the CAS Number 532-32-1 has the chemical formula NaC7H5O2; it is also called BENZOTRON(R); BENZOIC ACID SODIUM SALT; FEMA 3025; SODIUM BENZOATE; PUROX S; NATRII BENZOAS; antimol; benzoansodny. Sodium benzoate is a widely used food preservative, with E number E211. It is the sodium salt of benzoic acid and exists in this form when dissolved in water. It can be produced by reacting sodium hydroxide with benzoic acid. Though benzoic acid is a more effective preservative, it isn’t very soluble in cold water compared to sodium benzoate which dissolves easily in water.

Physical properties about Sodium benzoate are: (1)ACD/LogP: 1.895; (2)ACD/LogD (pH 5.5): 0.58; (3)ACD/LogD (pH 7.4): -0.98; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 12.43; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Flash Point: 111.4 °C; (12)Enthalpy of Vaporization: 51.4 kJ/mol; (13)Boiling Point: 249.3 °C at 760 mmHg; (14)Vapour Pressure: 0.0122 mmHg at 25°C

Preparation of Sodium benzoate: Sodium benzoate is created by adding benzoic acid to a hot concentrated solution of sodium carbonate until effervescence ceases. The solution is then evaporated, cooled and allowed to crystallize or evaporate to dryness, and then granulated.

Uses of Sodium benzoate: Sodium benzoate (CAS NO.532-32-1) is a preservative. It is bacteriostatic and fungistatic under acidic conditions. It is used most prevalently in acidic foods such as salad dressings (vinegar), carbonated drinks (carbonic acid), jams and fruit juices (citric acid), pickles (vinegar), and condiments. Besides, it is also used in fireworks as a fuel in whistle mix, a powder which emits a whistling noise when compressed into a tube and ignited.

When you are using this chemical, please be cautious about it as the following:
1. Avoid contact with skin and eyes;
2. Wear suitable protective clothing;
3. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;

You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1;
(2)InChIKey=WXMKPNITSTVMEF-UHFFFAOYSA-M;
(3)Smilesc1(ccccc1)C(=O)[O-].[Na+];

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 2gm/kg (2000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 34, 1974.
frog LDLo subcutaneous 100mg/kg (100mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1313, 1935.
guinea pig LDLo intraperitoneal 1400mg/kg (1400mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1313, 1935.
guinea pig LDLo subcutaneous 1gm/kg (1000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(1), Pg. 45, 1963.
mouse LD50 intramuscular 2306mg/kg (2306mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 117, Pg. 307, 1956.
 
mouse LD50 intravenous 1440mg/kg (1440mg/kg)   Medicinal Chemistry, A Series of Reviews. Vol. 6, Pg. 290, 1963.
mouse LD50 oral 1600mg/kg (1600mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 75, 1986.
rabbit LD50 oral 2gm/kg (2000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 34, 1974.
rabbit LD50 subcutaneous 2gm/kg (2000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 34, 1974.
rat LD50 intravenous 1714mg/kg (1714mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: TREMOR
Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 31, Pg. 253, 1942.
rat LD50 oral 4070mg/kg (4070mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948.
rat LD50 subcutaneous 2gm/kg (2000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 28(1), Pg. 45, 1963.

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