1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester
PubChem CID
77207
Structure
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
Chemical Structure Depiction
4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
DJQMYWWZWUOCBQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)C1=CC=C(C=C1)C(=O)OCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H12O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 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
- MFCD01321191
- QR42U3BY92
- 1,4-Benzenedicarboxylic acid, 2-hydroxyethyl methyl ester
- 1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester
- O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxylate
- Terephthalic acid, 2-hydroxyethyl methyl ester
- EINECS 222-877-0
- UNII-QR42U3BY92
- SCHEMBL1962951
- DTXSID9063112
- DJQMYWWZWUOCBQ-UHFFFAOYSA-
- methyl b-hydroxyethyl terephthalate
- methyl-(2-hydroxyethyl) terephthalate
- AKOS027321022
- AS-62249
- SY052794
- DB-048961
- CS-0451719
- NS00030046
- T1679
- .BETA.-HYDROXYETHYL METHYL TEREPHTHALATE
- T72365
- 2-hydroxyethyl methyl benzene-1,4-dicarboxylate
- 1-(2-Hydroxyethyl) 4-methyl terephthalate, AldrichCPR
- O1-(2-hydroxyethyl) O4-methyl benzene-1,4-dicarboxylate
- InChI=1/C11H12O5/c1-15-10(13)8-2-4-9(5-3-8)11(14)16-7-6-12/h2-5,12H,6-7H2,1H3
Property Name
Property Value
Reference
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)
1D NMR Spectra
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Protein Structures Count
EPA TSCA Commercial Activity Status
1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl ester: INACTIVE
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=DJQMYWWZWUOCBQ-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe 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 esterhttps://commonchemistry.cas.org/detail?cas_rn=3645-00-9
- ChemIDplus1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0003645009ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemicals under the TSCA1,4-Benzenedicarboxylic acid, 1-(2-hydroxyethyl) 4-methyl esterhttps://www.epa.gov/chemicals-under-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox2-Hydroxyethyl methyl terephthalatehttps://comptox.epa.gov/dashboard/DTXSID9063112CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse 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-notice2-hydroxyethyl methyl terephthalatehttps://echa.europa.eu/substance-information/-/substanceinfo/100.020.798
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linking1,4-BENZENEDICARBOXYLIC ACID, 1-(2-HYDROXYETHYL) 4-METHYL ESTERhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/QR42U3BY92
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law1,4-benzenedicarboxylic acid, 2-hydroxyethyl methyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase4-O-(2-hydroxyethyl) 1-O-methyl benzene-1,4-dicarboxylatehttps://spectrabase.com/spectrum/4T85o1Yat1N2-Hydroxyethyl methyl terephthalatehttps://spectrabase.com/spectrum/8HhyetEruz2
- NMRShiftDB
- Protein Data Bank in Europe (PDBe)
- RCSB Protein Data Bank (RCSB PDB)LICENSEData 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
- Springer Nature
- Wikidata2-Hydroxyethyl methyl terephthalatehttps://www.wikidata.org/wiki/Q81990493
- Wiley
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389012451https://pubchem.ncbi.nlm.nih.gov/substance/389012451
CONTENTS