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Nickel(II) stearate

PubChem CID
160624
Structure
Nickel(II) stearate_small.png
Molecular Formula
Synonyms
  • Nickel(II) stearate
  • 2223-95-2
  • NICKEL STEARATE
  • Nickel(2+) stearate
  • nickel(2+) dioctadecanoate
Molecular Weight
625.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Nickel(II) stearate.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported element, too flexible, mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

nickel(2+);octadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C18H36O2.Ni/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JMWUYEFBFUCSAK-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ni+2]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H70NiO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2223-95-2

2.3.2 Deprecated CAS

51575-27-0

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.3.7 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
625.6 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
30
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
624.462752 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
624.462752 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
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
196
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
0
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

Green solid; Insoluble in water; [MSDSonline]

3.3 Chemical Classes

Metals -> Nickel Compounds, Inorganic

4 Spectral Information

4.1 IR Spectra

4.1.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
544191
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
Octadecanoic acid, nickel(2+) salt (2:1): ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

1 of 3
View All
Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

H350 (100%): May cause cancer [Danger Carcinogenicity]

H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P302+P352, P304+P340, P318, P319, P321, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

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.

8.1.2 Hazard Classes and Categories

Skin Sens. 1 (100%)

Resp. Sens. 1 (100%)

Muta. 2 (100%)

Carc. 1A (100%)

Repr. 1B (100%)

STOT RE 1 (100%)

Aquatic Acute 1 (100%)

Aquatic Chronic 1 (100%)

Acute toxicity - category 4

Acute toxicity - category 4

Carcinogenicity - category 1A

Germ cell mutagenicity - category 2

Specific target organ toxicity (repeated exposure) - category 1

Reproductive toxicity - category 1B

Respiratory sensitisation - category 1

Skin irritation - category 2

Skin sensitisation - category 1

8.1.3 Hazards Summary

Harmful if swallowed; May cause skin sensitization; [MSDSonline] See Nickel and linked occupational diseases.

8.2 Exposure Control and Personal Protection

8.2.1 Permissible Exposure Limit (PEL)

1.0 [mg/m3], as Ni

8.2.2 Immediately Dangerous to Life or Health (IDLH)

10.0 [mg/m3], as Ni

8.2.3 Threshold Limit Values (TLV)

0.2 [mg/m3], inhalable fraction, as Ni

8.3 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Octadecanoic acid, nickel(2+) salt
California Safe Cosmetics Program (CSCP) Reportable Ingredient

Hazard Traits - Carcinogenicity; Reproductive Toxicity; Respiratory Toxicity

Authoritative List - EC Annex VI CMRs - Cat. 1A; EC Annex VI CMRs - Cat. 1B; EC Annex VI Resp. Sens. - Cat. 1

Report - if used as a fragrance or flavor ingredient

REACH Restricted Substance

Restricted substance: Nickel(2+) stearate

EC: 218-744-1

Restriction condition document: PDF link

New Zealand EPA Inventory of Chemical Status
Octadecanoic acid, nickel(2+) salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

8.4 Other Safety Information

Chemical Assessment

IMAP assessments - Nickel salts of organic fatty acids: Human health tier II assessment

Evaluation - Nickel soaps

9 Toxicity

9.1 Toxicological Information

9.1.1 Adverse Effects

Skin Sensitizer - An agent that can induce an allergic reaction in the skin.

Asthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.

10 Associated Disorders and Diseases

Associated Occupational Diseases with Exposure to the Compound

Contact dermatitis, allergic [Category: Skin Disease]

Asthma, occupational [Category: Airway Disease]

11 Literature

11.1 Consolidated References

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 Chemical Co-Occurrences in Patents

12.3 Chemical-Disease Co-Occurrences in Patents

12.4 Chemical-Gene Co-Occurrences in Patents

13 Classification

13.1 ChemIDplus

13.2 UN GHS Classification

13.3 NORMAN Suspect List Exchange Classification

13.4 EPA DSSTox Classification

13.5 EPA TSCA and CDR Classification

13.6 EPA Substance Registry Services Tree

13.7 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    Octadecanoic acid, nickel(2+) salt (2:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    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. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  7. California Safe Cosmetics Program (CSCP) Product Database
  8. Hazardous Chemical Information System (HCIS), Safe Work Australia
  9. Regulation (EC) No 1272/2008 of the European Parliament and of the Council
    LICENSE
    The copyright for the editorial content of this source, the summaries of EU legislation and the consolidated texts, which is owned by the EU, is licensed under the Creative Commons Attribution 4.0 International licence.
    https://eur-lex.europa.eu/content/legal-notice/legal-notice.html
    nickel(II) stearate; nickel(II) octadecanoate
    https://eur-lex.europa.eu/eli/reg/2008/1272/oj
  10. 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
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. SpectraBase
  13. Wikidata
  14. Wikipedia
  15. PubChem
  16. GHS Classification (UNECE)
  17. 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/
  18. EPA Substance Registry Services
  19. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
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