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2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one

PubChem CID
86266
Structure
2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one_small.png
2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • 106797-53-9
  • 2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
  • 2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one
  • Darocur 2959
  • 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
Molecular Weight
224.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-28
Description
2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone is an aromatic ketone.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Hydroxy-1-(4-(2-hydroxyethoxy)phenyl)-2-methylpropan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H16O4/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13/h3-6,13,15H,7-8H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C12H16O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

106797-53-9

2.3.2 Deprecated CAS

1245745-22-5, 1269810-51-6, 1332635-02-5, 165895-50-1, 2253104-00-4, 2569208-16-6
1269810-51-6

2.3.3 European Community (EC) Number

2.3.4 ChEBI ID

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 Nikkaji Number

2.3.8 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 2-hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
  • Irgacure 2959

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
224.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.8
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
224.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
224.10485899 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
229
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)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Semi-standard non-polar
1914

3.3 Chemical Classes

3.3.1 Endocrine Disruptors

Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198

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
410896
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
410896
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
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NIST Number
385638
Library
Main library
Total Peaks
107
m/z Top Peak
121
m/z 2nd Highest
165
m/z 3rd Highest
166
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2 of 3
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Source of Spectrum
JX-2011-41
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.3 IR Spectra

4.3.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
410896
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

EPA CPDat Chemical and Product Categories
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products, Scientific Data, volume 5, Article number: 180125 (2018), DOI:10.1038/sdata.2018.125

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-: 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

1 of 2
View All
Note
This chemical does not meet GHS hazard criteria for 96% (95 of 99) of all reports. Pictograms displayed are for 4% (4 of 99) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 95 of 99 companies (only 4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 95 of 99 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 4 of 99 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

Not Classified
Aquatic Chronic 3 (100%)

8.2 Regulatory Information

The Australian Inventory of Industrial Chemicals

Chemical: 1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-

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
New Zealand EPA Inventory of Chemical Status
1-Propanone, 2-hydroxy-1-4-(2-hydroxyethoxy)phenyl-2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

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 Thieme References

10.5 Nature Journal References

10.6 Chemical Co-Occurrences in Literature

10.7 Chemical-Gene Co-Occurrences in Literature

10.8 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 ChEBI Ontology

13.3 ChemIDplus

13.4 UN GHS Classification

13.5 EPA CPDat Classification

13.6 NORMAN Suspect List Exchange Classification

13.7 EPA DSSTox Classification

13.8 EPA TSCA and CDR Classification

13.9 EPA Substance Registry Services Tree

13.10 MolGenie Organic Chemistry Ontology

14 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-
    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-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone
    https://commonchemistry.cas.org/detail?cas_rn=106797-53-9
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
    https://comptox.epa.gov/dashboard/DTXSID6044777
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. 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-hydroxy-4'-hydroxyethoxy-2-methylpropiophenone
    https://chem.echa.europa.eu/100.100.447
    2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
    https://echa.europa.eu/substance-information/-/substanceinfo/100.129.569
    2-hydroxy-4'-hydroxyethoxy-2-methylpropiophenone (EC: 402-670-3)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/34927
    2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one (EC: 600-777-1)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/115601
  7. 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/
  8. ChEBI
    2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:170047
  9. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  10. EPA Chemical and Products Database (CPDat)
    2-Hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one
    https://comptox.epa.gov/dashboard/DTXSID6044777#exposure
  11. Japan Chemical Substance Dictionary (Nikkaji)
  12. Nature Chemistry
  13. 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-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-
    http://www.nist.gov/srd/nist1a.cfm
  14. SpectraBase
    1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-
    https://spectrabase.com/spectrum/Jn9XDBb93Cy
    1-Propanone, 2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-
    https://spectrabase.com/spectrum/ARFv2UPvdMV
    2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
    https://spectrabase.com/spectrum/AjdIIPLOtOT
    2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
    https://spectrabase.com/spectrum/B4c7aNII7fA
    2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
    https://spectrabase.com/spectrum/7hVacRdrODA
  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. Springer Nature
  17. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  18. Wikidata
    2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
    https://www.wikidata.org/wiki/Q72484385
  19. PubChem
  20. 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
    2-hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
    https://www.ncbi.nlm.nih.gov/mesh/67499598
  21. GHS Classification (UNECE)
  22. EPA Substance Registry Services
  23. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  24. PATENTSCOPE (WIPO)
CONTENTS