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molecular formula C4H6BaO4<br>Ba(C2H3O2)2 B147892 Barium acetate CAS No. 543-80-6

Barium acetate

Cat. No. B147892
M. Wt: 255.41 g/mol
InChI Key: ITHZDDVSAWDQPZ-UHFFFAOYSA-L
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Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) into 2,000 gm of ion-exchanged water. The two solutions were heated at 85° C. and mixed together. The mixture was adjusted to pH 3.0 by an addition of 5.3 cc of concentrated hydrochloric acid, followed by the reaction in the same manner as in Example 1 to obtain 6.53 gm of barium sulfate powder.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
5.3 mL
Type
reactant
Reaction Step Two
Name
barium acetate
Name
sodium sulfate
Name
barium sulfate

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+].Cl>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,8.9.10,11.12.13,14.15|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
Quantity
5.3 mL
Type
reactant
Smiles
Cl

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
mixed together
CUSTOM
Type
CUSTOM
Details
followed by the reaction in the same manner as in Example 1

Outcomes

Product
Name
barium acetate
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
sodium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
barium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) into 2,000 gm of ion-exchanged water. The two solutions were heated at 85° C. and mixed together. The mixture was adjusted to pH 3.0 by an addition of 5.3 cc of concentrated hydrochloric acid, followed by the reaction in the same manner as in Example 1 to obtain 6.53 gm of barium sulfate powder.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
5.3 mL
Type
reactant
Reaction Step Two
Name
barium acetate
Name
sodium sulfate
Name
barium sulfate

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+].Cl>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,8.9.10,11.12.13,14.15|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
Quantity
5.3 mL
Type
reactant
Smiles
Cl

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
mixed together
CUSTOM
Type
CUSTOM
Details
followed by the reaction in the same manner as in Example 1

Outcomes

Product
Name
barium acetate
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
sodium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
barium sulfate
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US05262148

Procedure details

Aqueous solutions of barium acetate (0.02 mol/1) and sodium sulfate (0.02mol/1) were prepared by dissolving 11.043 gm of barium acetate (special reagent grade) and 2.926 gm of sodium sulfate (special reagent grade) into 2,000 gm of ion-exchanged water. The two solutions were heated at 85° C. and mixed together. The mixture was adjusted to pH 3.0 by an addition of 5.3 cc of concentrated hydrochloric acid, followed by the reaction in the same manner as in Example 1 to obtain 6.53 gm of barium sulfate powder.
Quantity
11.043 g
Type
reactant
Reaction Step One
Quantity
2.926 g
Type
reactant
Reaction Step One
[Compound]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
5.3 mL
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+].Cl>O>[C:1]([O-:4])(=[O:3])[CH3:2].[Ba+2:5].[C:6]([O-:9])(=[O:8])[CH3:7].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Na+:15].[Na+:15].[S:10]([O-:14])([O-:13])(=[O:12])=[O:11].[Ba+2:5] |f:0.1.2,3.4.5,8.9.10,11.12.13,14.15|

Inputs

Step One
Name
Quantity
11.043 g
Type
reactant
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Name
Quantity
2.926 g
Type
reactant
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Name
ion-exchanged
Quantity
0 (± 1) mol
Type
reactant
Smiles
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O
Step Two
Name
Quantity
5.3 mL
Type
reactant
Smiles
Cl

Conditions

Temperature
Control Type
UNSPECIFIED
Setpoint
85 °C
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
mixed together
CUSTOM
Type
CUSTOM
Details
followed by the reaction in the same manner as in Example 1

Outcomes

Product
Name
Type
product
Smiles
C(C)(=O)[O-].[Ba+2].C(C)(=O)[O-]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Na+].[Na+]
Measurements
Type Value Analysis
AMOUNT: AMOUNT 0.02 mol
Name
Type
product
Smiles
S(=O)(=O)([O-])[O-].[Ba+2]
Measurements
Type Value Analysis
AMOUNT: MASS 6.53 g

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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