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Details

Stereochemistry ACHIRAL
Molecular Formula 2C7H5O2.Ca.3H2O
Molecular Weight 336.351
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM BENZOATE TRIHYDRATE

SMILES

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

InChI

InChIKey=HZQXCUSDXIKLGS-UHFFFAOYSA-L
InChI=1S/2C7H6O2.Ca.3H2O/c2*8-7(9)6-4-2-1-3-5-6;;;;/h2*1-5H,(H,8,9);;3*1H2/q;;+2;;;/p-2

HIDE SMILES / InChI

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C7H6O2
Molecular Weight 122.1213
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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

Calcium benzoate is the calcium salt of benzoic acid. Used as a preservative, both antibacterial and antifungal. Calcium benzoate can be found in concentrated pineapple juice. People who suffer from asthma, aspirin sensitivity or the skin disease urticaria may have allergic reactions and/or find their symptoms become worse following consumption of benzoic acid, particularly in combination with tartrazine (E102). Calcium benzoate (E213) is approved for use as a food additive in the EU, USA and Australia and New Zealand.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
PubMed

PubMed

TitleDatePubMed
Patents

Patents

Sample Use Guides

Eight barrows (Yorkshire x [Finnish Landrace x Dutch Landrace]), initially 30 kg BW, were fitted with ileal cannulas to evaluate the effects of supplementing Ca benzoate (2.4%) and organic acids (OA) in the amount of 300 mEq acid/kg feed on dietary buffering capacity (BC), apparent digestibility and retention of nutrients, and manure characteristics.
Route of Administration: Oral
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Dec 16 04:36:18 GMT 2023
Edited
by admin
on Sat Dec 16 04:36:18 GMT 2023
Record UNII
209829NC6Z
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM BENZOATE TRIHYDRATE
Systematic Name English
BENZOIC ACID CALCIUM SALT TRIHYDRATE [MI]
Common Name English
BENZOIC ACID, CALCIUM SALT, HYDRATE (2:1:3)
Common Name English
BENZOIC ACID, CALCIUM SALT, TRIHYDRATE
Common Name English
BENZOIC ACID CALCIUM SALT TRIHYDRATE
MI  
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID30206018
Created by admin on Sat Dec 16 04:36:18 GMT 2023 , Edited by admin on Sat Dec 16 04:36:18 GMT 2023
PRIMARY
PUBCHEM
24212009
Created by admin on Sat Dec 16 04:36:18 GMT 2023 , Edited by admin on Sat Dec 16 04:36:18 GMT 2023
PRIMARY
MERCK INDEX
m2363
Created by admin on Sat Dec 16 04:36:18 GMT 2023 , Edited by admin on Sat Dec 16 04:36:18 GMT 2023
PRIMARY Merck Index
FDA UNII
209829NC6Z
Created by admin on Sat Dec 16 04:36:18 GMT 2023 , Edited by admin on Sat Dec 16 04:36:18 GMT 2023
PRIMARY
CAS
5743-30-6
Created by admin on Sat Dec 16 04:36:18 GMT 2023 , Edited by admin on Sat Dec 16 04:36:18 GMT 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE