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Calcium sorbate

PubChem CID
6433506
Structure
Calcium sorbate_small.png
Calcium sorbate_3D_Structure.png
Molecular Formula
Synonyms
  • CALCIUM SORBATE
  • 7492-55-9
  • calcium (2E,4E)-hexa-2,4-dienoate
  • Calcium dihexa-2,4-dienoate
  • Sorbic acid, calcium salt
Molecular Weight
262.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Calcium sorbate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2E,4E)-hexa-2,4-dienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MCFVRESNTICQSJ-RJNTXXOISA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H14O4Ca
C12H14CaO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

7492-55-9

2.3.2 Deprecated CAS

90550-09-7

2.3.3 European Community (EC) Number

231-321-6

2.3.4 UNII

2.3.5 DSSTox Substance ID

2.3.6 HMDB ID

2.3.7 Nikkaji Number

2.3.8 Wikidata

2.3.9 Wikipedia

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
262.0517998 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
262.0517998 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
80.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
117
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Fine white crystalline powder not showing any change in colour after heating at 105 °C for 90 minutes
White powder; [MSDSonline]

3.2.2 Melting Point

for sorbic acidMelting range of sorbic acid isolated by acidification and not recrystallised 133 °C to 135 °C after vacuum drying in a sulphuric acid desiccator

3.2.3 Solubility

SPARINGLY SOL IN WATER, ORG SOLVENTS, IN FATS & OILS
Furia, T.E. (ed.). CRC Handbook of Food Additives. 2nd ed. Cleveland: The Chemical Rubber Co., 1972., p. 229

3.3 Chemical Classes

Other Uses -> Preservatives

3.3.1 Cosmetics

Preservative
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

3.3.2 Food Additives

PRESERVATIVE -> FDA Substance added to food

4 Spectral Information

4.1 UV Spectra

4.1.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
Tokyo Kasei Kogyo Company, Ltd., Tokyo, Japan
Catalog Number
S 054
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Drug and Medication Information

7.1 Reported Fatal Dose

2. 2= SLIGHTLY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 5-15 G/KG, BETWEEN 1 PINT & 1 QUART FOR 70 KG PERSON (150 LB). /SORBIC ACID/
Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-200

8 Food Additives and Ingredients

8.1 Food Additive Classes

JECFA Functional Classes
Food Additives -> PRESERVATIVE;

8.2 FDA Substances Added to Food

Used for (Technical Effect)
PRESERVATIVE
Document Number (21 eCFR)

8.3 Evaluations of the Joint FAO / WHO Expert Committee on Food Additives - JECFA

Chemical Name
CALCIUM SORBATE
Evaluation Year
1973
ADI
0-25 mg/kg bw
Comments
Group ADI as the sum of sorbic acid and calcium, potassium and sodium sorbates (expressed as sorbic acid)

9 Use and Manufacturing

9.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125
Sources/Uses
Used as a food preservative and in making fungistatic wrappers; [HSDB]
Chemical preservative in foods
Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 13th ed. New York, NY: John Wiley & Sons, Inc. 1997., p. 200
USED TO PROTECT MATERIALS AGAINST FUNGI /SORBIC ACID/
Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-200

9.1.1 Use Classification

EPA Safer Chemical Functional Use Classes -> Preservatives and Antioxidants
Safer Chemical Classes -> Green circle Green circle - The chemical has been verified to be of low concern
Food additives
Food Additives -> PRESERVATIVE; -> JECFA Functional Classes
Cosmetics -> Preservative
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

9.2 Methods of Manufacturing

US patent number 3,139,378 (1964 to Corn Products Company).
Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1489

9.3 General Manufacturing Information

EPA TSCA Commercial Activity Status
2,4-Hexadienoic acid, calcium salt (2:1), (2E,4E)-: INACTIVE
...CALCIUM SORBATE IS PARTICULARLY SUITABLE FOR PROTECTING SURFACES OF FOODS & IN PRODUCING FUNGISTATIC WRAPPERS.
Furia, T.E. (ed.). CRC Handbook of Food Additives. 2nd ed. Cleveland: The Chemical Rubber Co., 1972., p. 229

10 Identification

10.1 Analytic Laboratory Methods

SPECTROPHOTOMETRIC METHOD FOR SORBIC ACID. /SORBIC ACID/
Association of Official Analytical Chemists. Official Methods of Analysis. 10th ed. and supplements. Washington, DC: Association of Official Analytical Chemists, 1965. New editions through 13th ed. plus supplements, 1982., p. 13/338 20.102

11 Safety and Hazards

11.1 Hazards Identification

11.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 98.3% (58 of 59) of all reports. Pictograms displayed are for 1.7% (1 of 59) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 58 of 59 companies (only 1.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 59 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 58 of 59 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 59 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

11.1.2 Hazard Classes and Categories

Not Classified

11.1.3 EPA Safer Chemical

Chemical: Calcium sorbate

Green circle Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.

11.1.4 Hazards Summary

Generally regarded as safe (GRAS) for use in foods; Probable lethal oral dose in humans is 5-15 g/kg; [HSDB] An eye irritant; [MSDSonline]

11.2 Accidental Release Measures

11.2.1 Disposal Methods

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

11.3 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2,4-Hexadienoic acid, calcium salt, (E,E)-

11.3.1 FDA Requirements

Calcium sorbate used as a chemical preservative in food for human consumption is generally recognized as safe when used in accordance with good manufacturing practice.
21 CFR 182.3225 (4/1/99)
Calcium sorbate used as a chemical preservative is generally recognized as safe when used in accordance with good manufacturing or feeding practice.
21 CFR 582.3225 (4/1/99)

11.4 Other Safety Information

Chemical Assessment

IMAP assessments - 2,4-Hexadienoic acid, calcium salt, (E,E)-: Human health tier I assessment

IMAP assessments - 2,4-Hexadienoic acid, calcium salt, (E,E)-: Environment tier I assessment

12 Toxicity

12.1 Toxicological Information

12.1.1 Antidote and Emergency Treatment

IN CASE OF CONTACT WITH THE EYES, FLUSH WITH WATER FOR 15 MINUTES AND GET MEDICAL ATTENTION. /SORBATES/
Furia, T.E. (ed.). CRC Handbook of Food Additives. 2nd ed. Cleveland: The Chemical Rubber Co., 1972., p. 137

12.1.2 Human Toxicity Excerpts

NOT A PRIMARY IRRITANT OR SENSITIZING AGENT ON THE SKIN. /SORBIC ACID/
Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-200

13 Literature

13.1 Consolidated References

13.2 Chemical Co-Occurrences in Literature

13.3 Chemical-Gene Co-Occurrences in Literature

13.4 Chemical-Disease Co-Occurrences in Literature

14 Patents

14.1 Depositor-Supplied Patent Identifiers

14.2 Chemical Co-Occurrences in Patents

14.3 Chemical-Disease Co-Occurrences in Patents

14.4 Chemical-Gene Co-Occurrences in Patents

15 Classification

15.1 EPA Safer Choice

15.2 ChemIDplus

15.3 UN GHS Classification

15.4 EPA CPDat Classification

15.5 NORMAN Suspect List Exchange Classification

15.6 EPA DSSTox Classification

15.7 EPA TSCA and CDR Classification

15.8 MolGenie Organic Chemistry Ontology

16 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2,4-Hexadienoic acid, calcium salt, (E,E)-
    https://services.industrialchemicals.gov.au/search-assessments/
    2,4-Hexadienoic acid, calcium salt, (E,E)-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2,4-Hexadienoic acid, calcium salt (2:1), (2E,4E)-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    Calcium di[(2E,4E)-2,4-hexadienoate]
    https://comptox.epa.gov/dashboard/DTXSID2052491
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  6. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  7. Hazardous Substances Data Bank (HSDB)
  8. EPA Chemical and Products Database (CPDat)
  9. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
  10. EPA Safer Choice
    EPA Safer Chemical Ingredients Classification
    https://www.epa.gov/saferchoice
  11. EU Food Improvement Agents
  12. Joint FAO/WHO Expert Committee on Food Additives (JECFA)
    LICENSE
    Permission from WHO is not required for the use of WHO materials issued under the Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Intergovernmental Organization (CC BY-NC-SA 3.0 IGO) licence.
    https://www.who.int/about/policies/publishing/copyright
  13. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  14. FDA Substances Added to Food
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  15. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  16. Japan Chemical Substance Dictionary (Nikkaji)
  17. SpectraBase
  18. Wikidata
  19. Wikipedia
  20. PubChem
  21. GHS Classification (UNECE)
  22. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS