2,3-Dimethyl-2-cyclopenten-1-one
PubChem CID
14270
Structure
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.
Chemical Structure Depiction
2,3-dimethylcyclopent-2-en-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
UZLQSPYGTUMKGS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(C(=O)CC1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C7H10O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 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
- Y6A4YU4DWN
- 2,3-dimethylcyclopent-2-enone
- dimethylcyclopentenone
- 2-Cyclopenten-1-one,2,3-dimethyl-
- UNII-Y6A4YU4DWN
- SCHEMBL161507
- 2,3-Dimethyl-cyclopent-2-enone
- DTXSID80149901
- 2,3-dimethyl-cyclopent-2-en-1-one
- AKOS015912514
- 2,3-Dimethyl-2-cyclopenten-1-one #
- Cyclopent-2-en-1-one, 2,3-dimethyl
- 2,3-Dimethyl-2-cyclopenten-1-one, 99%
- CS-0253128
- EN300-62493
- J-002707
- Q63395351
- InChI=1/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H
Property Name
Property Value
Reference
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)
Liquid; [Aldrich MSDS]
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
Other Classes -> Aliphatic Ketones, Other
1D NMR Spectra
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
License
CC BY-NC-SA
NIST Number
249143
Library
Main library
Total Peaks
60
m/z Top Peak
67
m/z 2nd Highest
110
m/z 3rd Highest
39
Thumbnail
Accession ID
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
License
CC BY-NC-SA
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.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
May cause irritation; [Aldrich MSDS] See Cyclopentanone.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UZLQSPYGTUMKGS-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- 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/4.0/2,3-Dimethyl-2-cyclopenten-1-onehttps://commonchemistry.cas.org/detail?cas_rn=1121-05-7
- ChemIDplus2,3-Dimethyl-2-cyclopentenonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001121057ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox2-Cyclopenten-1-one, 2,3-dimethyl-https://comptox.epa.gov/dashboard/DTXSID80149901CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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#linking2,3-DIMETHYL-2-CYCLOPENTENONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y6A4YU4DWN
- Haz-Map, Information on Hazardous Chemicals and Occupational DiseasesLICENSECopyright (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/About2-Cyclopenten-1-one, 2,3-dimethyl-https://haz-map.com/Agents/10472
- IUPAC Digitized pKa Dataset2-Cyclopenten-1-one, 2,3-dimethyl-https://github.com/IUPAC/Dissociation-Constants
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database2,3-Dimethyl-2-cyclopenten-1-onehttp://www.knapsackfamily.com/knapsack_core/info.php?sname=C_ID&word=C00059226
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/2,3-Dimethyl-2-cyclopenten-1-onehttps://www.wikidata.org/wiki/Q63395351LOTUS Treehttps://lotus.naturalproducts.net/
- MassBank Europe2,3-DIMETHYLCYCLOPENT-2-EN-1-ONEhttps://massbank.eu/MassBank/Result.jsp?inchikey=UZLQSPYGTUMKGS-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law2-Cyclopenten-1-one, 2,3-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase2-CYCLOPENTEN-1-ONE, 2,3-DIMETHYL-https://spectrabase.com/spectrum/C40koZngdRT2-CYCLOPENTEN-1-ONE, 2,3-DIMETHYL-https://spectrabase.com/spectrum/Jf9bCE2K7Rt2,3-dimethylcyclopent-2-en-1-onehttps://spectrabase.com/spectrum/88fF9hkwbie2,3-Dimethyl-2-cyclopenten-1-onehttps://spectrabase.com/spectrum/7vhzroOopQ72,3-Dimethyl-2-cyclopenten-1-onehttps://spectrabase.com/spectrum/C6Df24wZBkh2,3-Dimethyl-2-cyclopenten-1-onehttps://spectrabase.com/spectrum/E9j9eSk7Uhk
- Nature Chemical Biology
- NMRShiftDB
- Springer Nature
- Thieme ChemistryLICENSEThe 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/
- Wikidata2,3-Dimethyl-2-cyclopenten-1-onehttps://www.wikidata.org/wiki/Q63395351
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403394431https://pubchem.ncbi.nlm.nih.gov/substance/403394431
CONTENTS