Calcium 4-tert-butylbenzoate

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Details

Stereochemistry	ACHIRAL
Molecular Formula	2C11H13O2.Ca
Molecular Weight	394.517
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Calcium 4-tert-butylbenzoate

Structure Search

SMILES

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

InChI

InChIKey=AUVFNPKOUHBNBP-UHFFFAOYSA-L

InChI=1S/2C11H14O2.Ca/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	Ca
Molecular Weight	40.078
Charge	2
Count

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

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 12:21:27 GMT 2023` Edited by `admin` on `Sat Dec 16 12:21:27 GMT 2023`
Record UNII	K94969F3TW
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Calcium 4-tert-butylbenzoate

Systematic Name

English

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

Common Name

English

Calcium p-tert-butylbenzoate

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID7068760

Created by admin on Sat Dec 16 12:21:27 GMT 2023 , Edited by admin on Sat Dec 16 12:21:27 GMT 2023

PRIMARY

ECHA (EC/EINECS)

257-981-5

Created by admin on Sat Dec 16 12:21:27 GMT 2023 , Edited by admin on Sat Dec 16 12:21:27 GMT 2023

PRIMARY

FDA UNII

K94969F3TW

Created by admin on Sat Dec 16 12:21:27 GMT 2023 , Edited by admin on Sat Dec 16 12:21:27 GMT 2023

PRIMARY

PUBCHEM

104218

Created by admin on Sat Dec 16 12:21:27 GMT 2023 , Edited by admin on Sat Dec 16 12:21:27 GMT 2023

PRIMARY

CAS

52509-84-9

Created by admin on Sat Dec 16 12:21:27 GMT 2023 , Edited by admin on Sat Dec 16 12:21:27 GMT 2023

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Related Record Type Details


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4-tert-butylbenzoic acid

PARENT -> SALT/SOLVATE

Amount: