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2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester

PubChem CID
10907737
Structure
2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester_small.png
2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 123968-25-2
  • Antioxidant GS
  • 2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester
  • UNII-2BBL73FIEU
  • 2BBL73FIEU
Molecular Weight
548.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

STLLXWLDRUVCHL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC)O)C(C)C2=C(C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)OC(=O)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C37H56O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

123968-25-2

2.3.2 Deprecated CAS

131712-74-8, 134750-95-1, 774218-40-5
134750-95-1

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

2.3.7 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
548.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
548.42294564 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
548.42294564 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
836
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
1
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
1
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

Pellets or Large Crystals

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Industry Uses

  • Processing aids, not otherwise listed
  • Antioxidant

6.1.2 Consumer Uses

Processing aids, not otherwise listed

6.2 U.S. Production

Aggregated Product Volume

2019: 100,000 - <500,000 lb

2018: 100,000 - <500,000 lb

2017: 100,000 - <500,000 lb

2016: 25,000 - <100,000 lb

6.3 General Manufacturing Information

Industry Processing Sectors
  • Plastics Material and Resin Manufacturing
  • Plastics Product Manufacturing
EPA TSCA Commercial Activity Status
2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

1 of 3
View All
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes

P273, 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 93 reports by companies from 3 notifications to the ECHA C&L Inventory.

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

Aquatic Chronic 4 (100%)
Hazardous to the aquatic environment (chronic) - category 4

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: 2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester

Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.

REACH Registered Substance

8 Literature

8.1 Consolidated 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

9.5 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 EPA DSSTox Classification

10.5 EPA TSCA and CDR Classification

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester
    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/
    2-[1-[3,5-Bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl 2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=123968-25-2
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    2-[1-[3,5-Bis(1,1-dimethylpropyl)-2-hydroxyphenyl]ethyl]-4,6-bis(1,1-dimethylpropyl)phenyl 2-propenoate
    https://comptox.epa.gov/dashboard/DTXSID7051630
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. 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
    2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl acrylate
    https://chem.echa.europa.eu/100.101.303
    2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl acrylate (EC: 413-850-6)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/41433
  8. 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
  9. Hazardous Chemical Information System (HCIS), Safe Work Australia
  10. 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
    2-(1-(2-hydroxy-3,5-di-tert-pentyl-phenyl)ethyl)-4,6-di-tert-pentylphenyl...
    https://eur-lex.europa.eu/eli/reg/2008/1272/oj
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. Wikidata
  13. PubChem
  14. GHS Classification (UNECE)
  15. 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/
  16. EPA Substance Registry Services
  17. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  18. PATENTSCOPE (WIPO)
CONTENTS