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1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester

PubChem CID
77207
Structure
1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester_small.png
1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Hydroxyethyl methyl terephthalate
  • 3645-00-9
  • Terephthalic Acid 2-Hydroxyethyl Methyl Ester
  • 1-(2-hydroxyethyl) 4-methyl benzene-1,4-dicarboxylate
  • 4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylate
Molecular Weight
224.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C11H12O5/c1-15-10(13)8-2-4-9(5-3-8)11(14)16-7-6-12/h2-5,12H,6-7H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

COC(=O)C1=CC=C(C=C1)C(=O)OCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H12O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 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
224.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
224.06847348 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
224.06847348 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
72.8 Ų
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
243
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

1D NMR Spectra

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
NIST Number
400874
Library
Main library
Total Peaks
50
m/z Top Peak
163
m/z 2nd Highest
181
m/z 3rd Highest
135
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
RB-1982-16223-0
Copyright
Copyright © 2020-2024 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
1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester: INACTIVE

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Wiley References

8.4 Chemical Co-Occurrences in Literature

8.5 Chemical-Gene Co-Occurrences in Literature

8.6 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Interactions and Pathways

10.1 Protein Bound 3D Structures

10.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

11 Classification

11.1 ChemIDplus

11.2 NORMAN Suspect List Exchange Classification

11.3 EPA DSSTox Classification

11.4 EPA TSCA and CDR Classification

11.5 EPA Substance Registry Services Tree

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/
    1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester
    https://commonchemistry.cas.org/detail?cas_rn=3645-00-9
  2. ChemIDplus
    1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0003645009
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    2-Hydroxyethyl methyl terephthalate
    https://comptox.epa.gov/dashboard/DTXSID9063112
    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
  6. 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
    1,4-BENZENEDICARBOXYLIC ACID, 1-(2-HYDROXYETHYL) 4-METHYL ESTER
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QR42U3BY92
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. 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
    1,4-benzenedicarboxylic acid, 2-hydroxyethyl methyl ester
    http://www.nist.gov/srd/nist1a.cfm
  9. SpectraBase
    4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylate
    https://spectrabase.com/spectrum/4T85o1Yat1N
    2-Hydroxyethyl methyl terephthalate
    https://spectrabase.com/spectrum/8HhyetEruz2
  10. NMRShiftDB
  11. Protein Data Bank in Europe (PDBe)
  12. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  13. Springer Nature
  14. Wikidata
    2-Hydroxyethyl methyl terephthalate
    https://www.wikidata.org/wiki/Q81990493
  15. Wiley
  16. PubChem
  17. 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/
  18. EPA Substance Registry Services
  19. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  20. PATENTSCOPE (WIPO)
CONTENTS