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2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester

PubChem CID
117638
Structure
2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester_small.png
2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 25790-28-7
  • 2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester
  • Methyl 3-oxo-7-(m-tolyl)-2,4,10-trioxa-7-azaundecan-11-oate
  • C235TK5BQ5
  • 2-[N-(2-methoxycarbonyloxyethyl)-3-methylanilino]ethyl methyl carbonate
Molecular Weight
311.33 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[N-(2-methoxycarbonyloxyethyl)-3-methylanilino]ethyl methyl carbonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H21NO6/c1-12-5-4-6-13(11-12)16(7-9-21-14(17)19-2)8-10-22-15(18)20-3/h4-6,11H,7-10H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC(=CC=C1)N(CCOC(=O)OC)CCOC(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H21NO6
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
311.33 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
311.13688739 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
311.13688739 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
74.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
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)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2,8,10-Trioxa-5-azaundecanoic acid, 5-(3-methylphenyl)-9-oxo-, methyl ester: INACTIVE

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Classification

8.1 ChemIDplus

8.2 NORMAN Suspect List Exchange Classification

8.3 EPA DSSTox Classification

8.4 EPA TSCA and CDR Classification

8.5 EPA Substance Registry Services Tree

8.6 MolGenie Organic Chemistry Ontology

9 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/
    Methyl 5-(3-methylphenyl)-9-oxo-2,8,10-trioxa-5-azaundecanoate
    https://commonchemistry.cas.org/detail?cas_rn=25790-28-7
  2. ChemIDplus
    Methyl 3-oxo-7-(m-tolyl)-2,4,10-trioxa-7-azaundecan-11-oate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0025790287
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA Chemicals under the TSCA
    2,8,10-Trioxa-5-azaundecanoic acid, 5-(3-methylphenyl)-9-oxo-, methyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  4. EPA DSSTox
    2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester
    https://comptox.epa.gov/dashboard/DTXSID4067149
    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
    Methyl 3-oxo-7-(m-tolyl)-2,4,10-trioxa-7-azaundecan-11-oate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.042.953
  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
    METHYL 3-OXO-7-(M-TOLYL)-2,4,10-TRIOXA-7-AZAUNDECAN-11-OATE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/C235TK5BQ5
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. Wikidata
    2,4,10-Trioxa-7-azaundecan-11-oic acid, 7-(3-methylphenyl)-3-oxo-, methyl ester
    https://www.wikidata.org/wiki/Q81993725
  9. PubChem
  10. 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/
  11. EPA Substance Registry Services
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS