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4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone

PubChem CID
3775692
Structure
4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone_small.png
4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone_3D_Structure.png
Molecular Formula
Synonyms
  • Pentione
  • 87-45-6
  • 4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone
  • UNII-85QS707NSO
  • 85QS707NSO
Molecular Weight
192.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-09-11
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)butan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H20O/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14/h12H,1,5-8H2,2-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

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

2.2 Molecular Formula

C13H20O
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 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
192.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.5
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
1
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
192.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
192.151415257 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
284
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
1
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)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

7 Classification

7.1 ChemIDplus

7.2 EPA DSSTox Classification

8 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/
    4-[2-Methyl-5-(1-methylethenyl)-1-cyclopenten-1-yl]-2-butanone
    https://commonchemistry.cas.org/detail?cas_rn=87-45-6
  2. ChemIDplus
    4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000087456
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    2-Butanone, 4-[2-methyl-5-(1-methylethenyl)-1-cyclopenten-1-yl]-
    https://comptox.epa.gov/dashboard/DTXSID30396266
    4-[2-Methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-one
    https://comptox.epa.gov/dashboard/DTXSID60871571
    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
    4-(5-ISOPROPENYL-2-METHYL-1-CYCLOPENTEN-1-YL)-2-BUTANONE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/85QS707NSO
  5. Wikidata
    4-(5-isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone
    https://www.wikidata.org/wiki/Q27269661
  6. PubChem
  7. PATENTSCOPE (WIPO)
CONTENTS