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CID 170191

PubChem CID
170191
Structure
CID 170191_small.png
Molecular Formula
Synonyms
  • 55719-33-0
  • SCHEMBL9636972
  • DTXSID10911794
  • DGZIMLVEXGVYDW-UHFFFAOYSA-N
  • 2-hydroxypropyl prop-2-enoate;prop-2-enoic acid
Molecular Weight
202.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 170191.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropyl prop-2-enoate;prop-2-enoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C6H10O3.C3H4O2/c1-3-6(8)9-4-5(2)7;1-2-3(4)5/h3,5,7H,1,4H2,2H3;2H,1H2,(H,4,5)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(COC(=O)C=C)O.C=CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H14O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

55719-33-0
110608-38-3

2.3.3 European Community (EC) Number

2.3.4 DSSTox Substance ID

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
202.20 g/mol
Reference
Computed by PubChem 2.2 (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
5
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
202.08412354 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
202.08412354 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
83.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
165
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate

6.2 Other Safety Information

Chemical Assessment

IMAP assessments - 2-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate: Human health tier I assessment

IMAP assessments - 2-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate: Environment tier I assessment

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    2-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate
    https://services.industrialchemicals.gov.au/search-assessments/
    2-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate
    https://services.industrialchemicals.gov.au/search-inventory/
  2. EPA DSSTox
    Prop-2-enoic acid--2-hydroxypropyl prop-2-enoate (1/1)
    https://comptox.epa.gov/dashboard/DTXSID10911794
  3. 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-Propenoic acid, polymer with 2-hydroxypropyl 2-propenoate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.131.263
  4. 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, polymer with 2-hydroxypropyl 2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=55719-33-0
  5. Wikidata
    Prop-2-enoic acid--2-hydroxypropyl prop-2-enoate (1/1)
    https://www.wikidata.org/wiki/Q82881989
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS