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2,3-Dimethyl-2-cyclopenten-1-one

PubChem CID
14270
Structure
2,3-Dimethyl-2-cyclopenten-1-one_small.png
2,3-Dimethyl-2-cyclopenten-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • 2,3-Dimethyl-2-cyclopenten-1-one
  • 1121-05-7
  • 2,3-Dimethylcyclopent-2-en-1-one
  • 2-Cyclopenten-1-one, 2,3-dimethyl-
  • 2,3-DIMETHYL-2-CYCLOPENTENONE
Molecular Weight
110.15 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-04
Description
2,3-Dimethyl-2-cyclopenten-1-one has been reported in Mangifera indica with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,3-Dimethyl-2-cyclopenten-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dimethylcyclopent-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=C(C(=O)CC1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C7H10O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 UNII

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
110.15 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.8
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
110.073164938 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
110.073164938 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
154
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)

3.2 Experimental Properties

3.2.1 Physical Description

Liquid; [Aldrich MSDS]

3.2.2 Dissociation Constants

3.2.3 Kovats Retention Index

Standard non-polar
999, 999, 1001, 1013.8, 1018.2
Semi-standard non-polar
1052, 1052, 1040, 1034, 1035, 1043, 992.7, 1043, 1035.7
Standard polar
1524, 1521, 1521, 1524, 1535, 1501, 1541, 1530, 1535, 1550, 1573, 1550, 1523, 1531, 1582, 1582, 1535, 1574.7, 1543.9

3.3 Chemical Classes

Other Classes -> Aliphatic Ketones, Other

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
388106
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
388106
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 6
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HITACHI RMU-7L
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

67 99.99

39 48

27 38

110 35

41 31

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License
CC BY-NC-SA
2 of 6
View All
NIST Number
249143
Library
Main library
Total Peaks
60
m/z Top Peak
67
m/z 2nd Highest
110
m/z 3rd Highest
39
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4.2.2 Other MS

Authors
NAKAYAMA M, MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
HITACHI RMU-7L
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 80 eV
Top 5 Peaks

67 999

39 480

27 380

110 350

41 310

Thumbnail
Thumbnail
License
CC BY-NC-SA

4.3 IR Spectra

4.3.1 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
388106
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 Hazards Summary

May cause irritation; [Aldrich MSDS] See Cyclopentanone.

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Thieme References

8.4 Nature Journal References

8.5 Chemical 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 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

11 Classification

11.1 ChemIDplus

11.2 EPA DSSTox Classification

11.3 LOTUS Tree

11.4 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/
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    2-Cyclopenten-1-one, 2,3-dimethyl-
    https://comptox.epa.gov/dashboard/DTXSID80149901
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
  5. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
    2-Cyclopenten-1-one, 2,3-dimethyl-
    https://haz-map.com/Agents/10472
  6. IUPAC Digitized pKa Dataset
    2-Cyclopenten-1-one, 2,3-dimethyl-
    https://github.com/IUPAC/Dissociation-Constants
  7. Japan Chemical Substance Dictionary (Nikkaji)
  8. KNApSAcK Species-Metabolite Database
  9. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    2,3-Dimethyl-2-cyclopenten-1-one
    https://www.wikidata.org/wiki/Q63395351
  10. MassBank Europe
  11. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  12. 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
    2-Cyclopenten-1-one, 2,3-dimethyl-
    http://www.nist.gov/srd/nist1a.cfm
  13. SpectraBase
    2-CYCLOPENTEN-1-ONE, 2,3-DIMETHYL-
    https://spectrabase.com/spectrum/C40koZngdRT
    2-CYCLOPENTEN-1-ONE, 2,3-DIMETHYL-
    https://spectrabase.com/spectrum/Jf9bCE2K7Rt
    2,3-dimethylcyclopent-2-en-1-one
    https://spectrabase.com/spectrum/88fF9hkwbie
    2,3-Dimethyl-2-cyclopenten-1-one
    https://spectrabase.com/spectrum/7vhzroOopQ7
    2,3-Dimethyl-2-cyclopenten-1-one
    https://spectrabase.com/spectrum/C6Df24wZBkh
    2,3-Dimethyl-2-cyclopenten-1-one
    https://spectrabase.com/spectrum/E9j9eSk7Uhk
  14. Nature Chemical Biology
  15. NMRShiftDB
  16. Springer Nature
  17. 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/
  18. Wikidata
    2,3-Dimethyl-2-cyclopenten-1-one
    https://www.wikidata.org/wiki/Q63395351
  19. PubChem
  20. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  21. PATENTSCOPE (WIPO)
CONTENTS