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3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester

PubChem CID
573877
Structure
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester_small.png
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 3-Cyclobutene-1,2-dicarboxylic acid dimethyl ester
  • 60333-14-4
  • 3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
  • JVUZUQBWCVDGGJ-UHFFFAOYSA-N
  • DB-304639
Molecular Weight
170.16 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl cyclobut-3-ene-1,2-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

COC(=O)C1C=CC1C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C8H10O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
170.16 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.5
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
170.05790880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
170.05790880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
207
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
2
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

1 of 3
View All
NIST Number
62714
Library
Main library
Total Peaks
90
m/z Top Peak
111
m/z 2nd Highest
139
m/z 3rd Highest
59
Thumbnail
Thumbnail
2 of 3
View All
Instrument Name
CH5
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Information Sources

  1. Japan Chemical Substance Dictionary (Nikkaji)
  2. 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
    3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    3-CYCLOBUTENE-1,2-DICARBOXYLIC ACID, DIMETHYL ESTER
    https://spectrabase.com/spectrum/HhSOPDIRWkX
    3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
    https://spectrabase.com/spectrum/8MvMvBP6jzh
  4. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  5. PubChem
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