Barium 4-tert-butylbenzoate

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Details

Stereochemistry	ACHIRAL
Molecular Formula	2C11H13O2.Ba
Molecular Weight	491.766
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Barium 4-tert-butylbenzoate

Structure Search

SMILES

[Ba++].CC(C)(C)C1=CC=C(C=C1)C([O-])=O.CC(C)(C)C2=CC=C(C=C2)C([O-])=O

InChI

InChIKey=TVGPWOZHNCQATG-UHFFFAOYSA-L

InChI=1S/2C11H14O2.Ba/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h2*4-7H,1-3H3,(H,12,13);/q;;+2/p-2

HIDE SMILES / InChI

Molecular Formula	C11H13O2
Molecular Weight	177.2197
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Ba
Molecular Weight	137.327
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:14:44 GMT 2025` Edited by `admin` on `Mon Mar 31 22:14:44 GMT 2025`
Record UNII	4J5PON3RVH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Barium 4-tert-butylbenzoate

Systematic Name

English

Benzoic acid, 4-(1,1-dimethylethyl)-, barium salt

Preferred Name

English

Barium 4-(1,1-dimethylethyl)benzoate

Systematic Name

English

Benzoic acid, 4-(1,1-dimethylethyl)-, barium salt (2:1)

Systematic Name

English

Barium p-tert-butylbenzoate

Systematic Name

English

Benzoic acid, p-tert-butyl-, barium salt

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID7064994

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

PRIMARY

PUBCHEM

82446

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

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SMS_ID

300000053023

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

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ECHA (EC/EINECS)

233-490-1

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

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CAS

10196-68-6

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

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FDA UNII

4J5PON3RVH

Created by admin on Mon Mar 31 22:14:44 GMT 2025 , Edited by admin on Mon Mar 31 22:14:44 GMT 2025

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Related Record Type Details


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4-tert-Butylbenzoic acid

PARENT -> SALT/SOLVATE

Amount: