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({[(Butylamino)carbonyl]oxy}imino)cyclohexane

PubChem CID
4195699
Structure
({[(Butylamino)carbonyl]oxy}imino)cyclohexane_small.png
({[(Butylamino)carbonyl]oxy}imino)cyclohexane_3D_Structure.png
Molecular Formula
Synonyms
  • AKOS024334539
  • ({[(butylamino)carbonyl]oxy}imino)cyclohexane
Molecular Weight
212.29 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-13
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
({[(Butylamino)carbonyl]oxy}imino)cyclohexane.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(cyclohexylideneamino) N-butylcarbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C11H20N2O2/c1-2-3-9-12-11(14)15-13-10-7-5-4-6-8-10/h2-9H2,1H3,(H,12,14)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KGFKWTLTGNZRIQ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCCCNC(=O)ON=C1CCCCC1
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C11H20N2O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
212.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
212.152477885 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
212.152477885 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
50.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
219
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
FILM (CAST FROM CHCl3)
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Catalog Number
S60753
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. SpectraBase
    CYCLOHEXANONE, O-(BUTYLCARBAMOYL)OXIME
    https://spectrabase.com/spectrum/F77uh1gvypO
    cyclohexanone, O-(butylcarbamoyl)oxime
    https://spectrabase.com/spectrum/HB16JBe5hh9
    CYCLOHEXANONE, O-(BUTYLCARBAMOYL)OXIME
    https://spectrabase.com/spectrum/4hmtZb2hgMK
    CYCLOHEXANONE, O-(BUTYLCARBAMOYL)OXIME
    https://spectrabase.com/spectrum/EnZqGD0twM1
  2. PubChem
CONTENTS