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1-Isopropyl-2,3-dimethylcyclopentane

PubChem CID
544190
Structure
1-Isopropyl-2,3-dimethylcyclopentane_small.png
1-Isopropyl-2,3-dimethylcyclopentane_3D_Structure.png
Molecular Formula
Synonyms
  • 1-Isopropyl-2,3-dimethylcyclopentane
  • Nepetane
  • 489-20-3
  • 1,2-Dimethyl-3-isopropylcyclopentane
  • DTXSID70337714
Molecular Weight
140.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Isopropyl-2,3-dimethylcyclopentane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2-dimethyl-3-propan-2-ylcyclopentane
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MKEWIKKSNRXXFU-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1CCC(C1C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H20
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 HMDB ID

2.3.4 Metabolomics Workbench 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
140.27 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
140.156500638 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
140.156500638 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
10
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
105
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
3
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 2019.01.04)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
63337
Library
Main library
Total Peaks
79
m/z Top Peak
55
m/z 2nd Highest
97
m/z 3rd Highest
69
Thumbnail
Thumbnail
2 of 3
View All
Instrument Name
CH4
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 Pharmacology and Biochemistry

7.1 Human Metabolite Information

7.1.1 Cellular Locations

  • Extracellular
  • Membrane

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

9.4 Chemical-Gene Co-Occurrences in Patents

10 Taxonomy

11 Classification

11.1 NORMAN Suspect List Exchange Classification

11.2 EPA DSSTox Classification

11.3 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/
    1,2-Dimethyl-3-(1-methylethyl)cyclopentane
    https://commonchemistry.cas.org/detail?cas_rn=489-20-3
  2. EPA DSSTox
    1-Isopropyl-2,3-dimethylcyclopentane
    https://comptox.epa.gov/dashboard/DTXSID70337714
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    1-Isopropyl-2,3-dimethylcyclopentane
    http://www.hmdb.ca/metabolites/HMDB0035141
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. KNApSAcK Species-Metabolite Database
  6. Metabolomics Workbench
  7. 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
    Cyclopentane, 1,2-dimethyl-3-(1-methylethyl)-
    http://www.nist.gov/srd/nist1a.cfm
  8. SpectraBase
    CYCLOPENTANE, 1,2-DIMETHYL-3-(1-METHYLETHYL)-
    https://spectrabase.com/spectrum/9RbBQXSVxpl
    1-Isopropyl-2,3-dimethylcyclopentane
    https://spectrabase.com/spectrum/6UQ0fYU0Wgr
  9. Springer Nature
  10. SpringerMaterials
  11. Wikidata
    1-Isopropyl-2,3-dimethylcyclopentane
    https://www.wikidata.org/wiki/Q81977507
  12. PubChem
  13. 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/
  14. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS