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Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl

PubChem CID
539227
Structure
Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl_small.png
Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl_3D_Structure.png
Molecular Formula
Synonyms
  • Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl
  • LBSTUAAXJRDIMZ-UHFFFAOYSA-N
  • AKOS005217326
  • 1-[2-(5-Methyl-2-furyl)cyclopropyl]ethanone #
Molecular Weight
164.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-(5-methylfuran-2-yl)cyclopropyl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H12O2/c1-6-3-4-10(12-6)9-5-8(9)7(2)11/h3-4,8-9H,5H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LBSTUAAXJRDIMZ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC=C(O1)C2CC2C(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C10H12O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
164.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
164.083729621 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
164.083729621 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
30.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
200
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
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NIST Number
222956
Library
Main library
Total Peaks
40
m/z Top Peak
43
m/z 2nd Highest
121
m/z 3rd Highest
77
Thumbnail
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2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. 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
    Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    ETHANONE,-1-(2-(5-METHYL)-2-FURYL)CYCLOPROPYL
    https://spectrabase.com/spectrum/1vlbzDbB617
    Ethanone,-1-(2-(5-methyl)-2-furyl)cyclopropyl
    https://spectrabase.com/spectrum/C9R2rwdcQlR
  3. PubChem
CONTENTS