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Stearyl erucate

PubChem CID
13531347
Structure
Stearyl erucate_small.png
Molecular Formula
Synonyms
  • Stearyl erucate
  • Octadecyl (Z)-docos-13-enoate
  • 86601-84-5
  • UNII-7348T50QAK
  • 7348T50QAK
Molecular Weight
591.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Stearyl erucate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

octadecyl (Z)-docos-13-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3/b19-17-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ZFCUBQOYWAZKNO-ZPHPHTNESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C40H78O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

86601-84-5

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
591.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
18.6
Reference
Computed by XLogP3 3.0 (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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
37
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
590.60018173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
590.60018173 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
526
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
1
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Cosmetics

Cosmetic ingredients (Stearyl Erucate) -> CIR (Cosmetic Ingredient Review)
Emollient
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

Cosmetic Ingredient Review Link
CIR ingredient: Stearyl Erucate

6.1.1 Use Classification

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

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 100% (441 of 441) of all reports. Pictograms displayed are for < 0.1% (0 of 441) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 441 of 441 companies. For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 441 reports by companies from 1 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 441 of 441 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 0 notifications provided by 0 of 441 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.

7.1.2 Hazard Classes and Categories

Not Classified

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 13-Docosenoic acid, octadecyl ester, (Z)-

7.3 Other Safety Information

Chemical Assessment

IMAP assessments - 13-Docosenoic acid, octadecyl ester, (Z)-: Human health tier I assessment

Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    13-Docosenoic acid, octadecyl ester, (Z)-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. 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
  5. 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
  6. Cosmetic Ingredient Review (CIR)
  7. 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/
  8. Japan Chemical Substance Dictionary (Nikkaji)
  9. Springer Nature
  10. Wikidata
  11. PubChem
  12. GHS Classification (UNECE)
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS