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[5-Ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate

PubChem CID
174625
Structure
[5-Ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate_small.png
[5-Ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate_3D_Structure.png
Molecular Formula
Synonyms
  • 87320-05-6
  • [5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate
  • 2-Propenoic acid, [2-[1,1-dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl ester
  • 2-Propenoic acid, (2-(1,1-dimethyl-2-((1-oxo-2-propen-1-yl)oxy)ethyl)-5-ethyl-1,3-dioxan-5-yl)methyl ester
  • EINECS 289-312-8
Molecular Weight
326.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[5-Ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C17H26O6/c1-6-13(18)20-9-16(4,5)15-22-11-17(8-3,12-23-15)10-21-14(19)7-2/h6-7,15H,1-2,8-12H2,3-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YNTQTLGBCMXNFX-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC1(COC(OC1)C(C)(C)COC(=O)C=C)COC(=O)C=C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H26O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

99241-81-3

2.3.3 Deprecated CAS

1181864-19-6, 1307264-01-2, 1358624-02-8, 99241-81-3

2.3.4 European Community (EC) Number

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
326.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
326.17293854 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
326.17293854 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
71.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
446
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
496774
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
496774
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, [2-[1,1-dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl ester: ACTIVE
EPA TSCA Regulatory Flag
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 GHS Classification

Note
Pictograms displayed are for 96.3% (26 of 27) of reports that indicate hazard statements. This chemical does not meet GHS hazard criteria for 3.7% (1 of 27) of reports.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (96.3%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (92.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (48.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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 27 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria per 1 of 27 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 3 notifications provided by 26 of 27 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.

8.1.2 Hazard Classes and Categories

Skin Irrit. 2 (96.3%)

Eye Irrit. 2 (92.6%)

STOT SE 3 (48.1%)

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Classification

11.1 ChemIDplus

11.2 UN GHS Classification

11.3 NORMAN Suspect List Exchange Classification

11.4 EPA DSSTox Classification

11.5 EPA TSCA and CDR Classification

11.6 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. 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-Propenoic acid, [2-[1,1-dimethyl-2-[(1-oxo-2-propenyl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl ester, homopolymer
    https://commonchemistry.cas.org/detail?cas_rn=116321-27-8
    [2-[1,1-Dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl 2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=87320-05-6
  2. ChemIDplus
    2-Propenoic acid, (2-(1,1-dimethyl-2-((1-oxo-2-propen-1-yl)oxy)ethyl)-5-ethyl-1,3-dioxan-5-yl)methyl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0087320056
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2-Propenoic acid, [2-[1,1-dimethyl-2-[(1-oxo-2-propen-1-yl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    [5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate
    https://comptox.epa.gov/dashboard/DTXSID90276631
    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
    [2-[1,1-dimethyl-2-[(1-oxoallyl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl acrylate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.081.164
    [2-[1,1-dimethyl-2-[(1-oxoallyl)oxy]ethyl]-5-ethyl-1,3-dioxan-5-yl]methyl acrylate (EC: 289-312-8)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/123761
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. SpectraBase
    5-Ethyl-5-(hydroxymethyl)-beta,beta-dimethyl-1,3-dioxane-2-ethanol diacrylate
    https://spectrabase.com/spectrum/EbZSaOuqlVT
    5-Ethyl-5-(hydroxymethyl)-beta,beta-dimethyl-1,3-dioxane-2-ethanol diacrylate
    https://spectrabase.com/spectrum/ATkdt07s8Fz
  8. Wikidata
    [5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate
    https://www.wikidata.org/wiki/Q82007241
  9. PubChem
  10. GHS Classification (UNECE)
  11. 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/
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS