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2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propenyl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester

PubChem CID
6451875
Structure
2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propenyl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester_small.png
Molecular Formula
Synonyms
  • 42404-50-2
  • 2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propenyl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester
  • 2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propen-1-yl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester
  • 2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propenyl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
  • 2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
Molecular Weight
454.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-29
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propenyl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester.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

2-[[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C22H34N2O8/c1-6-17(25)29-8-10-31-19(27)23-15-22(5)13-16(12-21(3,4)14-22)24-20(28)32-11-9-30-18(26)7-2/h6-7,16H,1-2,8-15H2,3-5H3,(H,23,27)(H,24,28)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1(CC(CC(C1)(C)CNC(=O)OCCOC(=O)C=C)NC(=O)OCCOC(=O)C=C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H34N2O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

42404-50-2

2.3.2 Deprecated CAS

115702-99-3, 125976-40-1, 128702-87-4, 139500-50-8, 193826-34-5, 1969261-53-7, 2367604-59-7

2.3.3 DSSTox Substance ID

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
454.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
454.23151605 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
454.23151605 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
129 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
706
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
2
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

Liquid

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Industry Uses

  • Intermediates
  • Photosensitive chemicals

6.1.2 Consumer Uses

  • Photosensitive chemicals
  • Intermediates

6.2 U.S. Production

Aggregated Product Volume

2019: <1,000,000 lb

2018: <1,000,000 lb

2017: <1,000,000 lb

2016: <1,000,000 lb

6.3 General Manufacturing Information

Industry Processing Sectors
  • Adhesive Manufacturing
  • Printing and Related Support Activities
EPA TSCA Commercial Activity Status
2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

7 Safety and Hazards

7.1 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: 2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl 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.

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

10 Classification

10.1 ChemIDplus

10.2 NORMAN Suspect List Exchange Classification

10.3 EPA DSSTox Classification

10.4 EPA TSCA and CDR Classification

10.5 EPA Substance Registry Services Tree

10.6 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl 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-[[[[[1,3,3-Trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl 2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=42404-50-2
  3. ChemIDplus
    2-Propenoic acid, 2-(((((1,3,3-trimethyl-5-(((2-((1-oxo-2-propen-1-yl)oxy)ethoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)ethyl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0042404502
    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-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
    https://comptox.epa.gov/dashboard/DTXSID50866092
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. Wikidata
    2-Propenoic acid, 2-[[[[[1,3,3-trimethyl-5-[[[2-[(1-oxo-2-propen-1-yl)oxy]ethoxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxy]ethyl ester
    https://www.wikidata.org/wiki/Q82854714
  9. PubChem
  10. 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/
  11. EPA Substance Registry Services
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS