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1,3,5-Triacryloylhexahydro-1,3,5-triazine

PubChem CID
70397
Structure
1,3,5-Triacryloylhexahydro-1,3,5-triazine_small.png
1,3,5-Triacryloylhexahydro-1,3,5-triazine_3D_Structure.png
Molecular Formula
Synonyms
  • 959-52-4
  • 1,3,5-Triacryloylhexahydro-1,3,5-triazine
  • Triacrylformal
  • Fixierer P
  • Triacryloylperhydrotriazine
Molecular Weight
249.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3,5-Triacryloylhexahydro-1,3,5-triazine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H15N3O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

959-52-4

2.3.2 Deprecated CAS

136510-67-3, 166516-55-8, 31426-62-7, 85996-24-3
166516-55-8, 31426-62-7, 85996-24-3

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 NSC Number

2.3.8 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1,3,5-triacryloylhexahydro-s-triazine
  • 1,3,5-triacryloylhexahydrotriazine
  • hexahydro-1,3,5-triacryloyl-s-triazine
  • hexahydro-1,3,5-tris(1-oxo-2-propenyl)-1,3,5-triazine
  • triacryloylhexahydro-s-triazine

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
249.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.6
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
249.11134135 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
249.11134135 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
60.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
343
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
Eastman Organic Chemicals, Rochester, New York
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 4
View All
NIST Number
403722
Library
Main library
Total Peaks
58
m/z Top Peak
55
m/z 2nd Highest
27
m/z 3rd Highest
42
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
270917
Library
Replicate library
Total Peaks
82
m/z Top Peak
55
m/z 2nd Highest
42
m/z 3rd Highest
69
Thumbnail
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4.2.2 Other MS

1 of 3
View All
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
40
Precursor m/z
250.1186178
Precursor Adduct
[M+H]+
Top 5 Peaks

55.017841 999

42.033826 30

55.041651 28

84.04439 22

55.054227 19

Thumbnail
Thumbnail
License
CC BY
2 of 3
View All
Authors
EPA CCTE and Agilent Technologies
Instrument Type
ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20
Precursor m/z
250.1186178
Precursor Adduct
[M+H]+
Top 5 Peaks

84.04439 999

55.017841 897

167.081504 54

42.033826 27

84.078096 24

Thumbnail
Thumbnail
License
CC BY

4.3 IR Spectra

4.3.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK
Copyright
Copyright © 1980, 1981-2024 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
2-Propen-1-one, 1,1',1''-(1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Pictogram(s)
Corrosive
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements

H310 (95.2%): Fatal in contact with skin [Danger Acute toxicity, dermal]

H314 (90.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

H331 (90.5%): Toxic if inhaled [Danger Acute toxicity, inhalation]

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

Precautionary Statement Codes

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, 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 42 reports by companies from 4 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

Acute Tox. 2 (95.2%)

Skin Corr. 1B (90.5%)

Skin Sens. 1 (100%)

Acute Tox. 3 (90.5%)

Resp. Sens. 1 (100%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1,3,5-Triazine, hexahydro-1,3,5-tris(1-oxo-2-propenyl)-
REACH Registered Substance
New Zealand EPA Inventory of Chemical Status
1,3,5-Triazine, hexahydro-1,3,5-tris(1-oxo-2-propenyl)-: 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.

9 Toxicity

9.1 Toxicological Information

9.1.1 Acute Effects

10 Literature

10.1 Consolidated References

10.2 NLM Curated PubMed Citations

10.3 Springer Nature References

10.4 Chemical Co-Occurrences in Literature

10.5 Chemical-Gene Co-Occurrences in Literature

10.6 Chemical-Disease Co-Occurrences in Literature

11 Patents

11.1 Depositor-Supplied Patent Identifiers

11.2 WIPO PATENTSCOPE

11.3 Chemical Co-Occurrences in Patents

11.4 Chemical-Disease Co-Occurrences in Patents

11.5 Chemical-Gene Co-Occurrences in Patents

12 Biological Test Results

12.1 BioAssay Results

13 Classification

13.1 MeSH Tree

13.2 ChemIDplus

13.3 UN GHS Classification

13.4 NORMAN Suspect List Exchange Classification

13.5 EPA DSSTox Classification

13.6 EPA TSCA and CDR Classification

13.7 EPA Substance Registry Services Tree

13.8 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    1,3,5-Triazine, hexahydro-1,3,5-tris(1-oxo-2-propenyl)-
    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/
    1,1′,1′′-(1,3,5-Triazine-1,3,5(2H,4H,6H)-triyl)tris[2-propen-1-one]
    https://commonchemistry.cas.org/detail?cas_rn=959-52-4
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  5. EPA Chemicals under the TSCA
    2-Propen-1-one, 1,1',1''-(1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tris-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine
    https://comptox.epa.gov/dashboard/DTXSID8052645
    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
    Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine
    https://chem.echa.europa.eu/100.012.274
    Hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine (EC: 213-501-6)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/91850
  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. 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/
  10. Japan Chemical Substance Dictionary (Nikkaji)
  11. MassBank Europe
  12. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1,3,5-Triacryloylhexahydro-s-triazine
    http://www.nist.gov/srd/nist1a.cfm
  13. SpectraBase
    1,3,5-Triacryloylhexahydro-s-triazine
    https://spectrabase.com/spectrum/EuCKrOv5Y9n
    1,3,5-Triacryloylhexahydro-s-triazine
    https://spectrabase.com/spectrum/4Up3PkPWDA4
    HEXAHYDRO-1,3,5-TRIACRYLOYL-s-TRIAZINE
    https://spectrabase.com/spectrum/1hUuATB0s3Z
    hexahydro-1,3,5-triacryloyl-s-triazine
    https://spectrabase.com/spectrum/EXfWTqJuiD0
    1,3,5-triacryloylhexahydro-1,3,5-triazine
    https://spectrabase.com/spectrum/67qoqBdQih6
    HEXAHYDRO-1,3,5-TRIACRYLOYL-s-TRIAZINE
    https://spectrabase.com/spectrum/CUjV3McH8Bu
  14. Springer Nature
  15. Wikidata
    triacryloylhexahydro-S-triazine
    https://www.wikidata.org/wiki/Q27286283
  16. PubChem
  17. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    1,3,5-triacryloylhexahydrotriazine
    https://www.ncbi.nlm.nih.gov/mesh/67049485
  18. GHS Classification (UNECE)
  19. 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/
  20. EPA Substance Registry Services
  21. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  22. PATENTSCOPE (WIPO)
CONTENTS