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Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate

PubChem CID
13237171
Structure
Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate_small.png
Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate_3D_Structure.png
Molecular Formula
Synonyms
  • 65652-63-3
  • Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate
  • ETHYL 2-[2-(2-ETHOXY-2-OXOETHOXY)ETHOXY]ACETATE
  • Diethyl 2,2'-[ethane-1,2-diylbis(oxy)]diacetate
  • Acetic acid, 2,2'-[1,2-ethanediylbis(oxy)]bis-, diethyl ester
Molecular Weight
234.25 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C10H18O6/c1-3-15-9(11)7-13-5-6-14-8-10(12)16-4-2/h3-8H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

LQYMDUFDFJZERL-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCOC(=O)COCCOCC(=O)OCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H18O6
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

65652-63-3

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

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
234.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
234.11033829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
234.11033829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
71.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
181
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 Mass Spectrometry

4.1.1 GC-MS

NIST Number
366886
Library
Main library
Total Peaks
67
m/z Top Peak
117
m/z 2nd Highest
59
m/z 3rd Highest
45
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

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/
    Poly(oxy-1,2-ethanediyl), α-(2-ethoxy-2-oxoethyl)-ω-(2-ethoxy-2-oxoethoxy)-
    https://commonchemistry.cas.org/detail?cas_rn=172884-76-3
  2. EPA DSSTox
    Diethyl 2,2'-[ethane-1,2-diylbis(oxy)]diacetate
    https://comptox.epa.gov/dashboard/DTXSID20530930
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. 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
    Diethyl 2,2'-(ethane-1,2-diylbis(oxy))diacetate
    http://www.nist.gov/srd/nist1a.cfm
  5. Wikidata
    Diethyl 2,2'-[ethane-1,2-diylbis(oxy)]diacetate
    https://www.wikidata.org/wiki/Q82402394
  6. PubChem
  7. PATENTSCOPE (WIPO)
CONTENTS