An official website of the United States government

Acetaldehyde-O-pentafluorophenylmethyl-oxime

PubChem CID
9578289
Structure
Acetaldehyde-O-pentafluorophenylmethyl-oxime_small.png
Acetaldehyde-O-pentafluorophenylmethyl-oxime_3D_Structure.png
Molecular Formula
Synonyms
  • 114611-59-5
  • Acetaldehyde-O-pentafluorophenylmethyl-oxime
  • Acetaldehyde-O-pentafluorobenzyloxime
  • (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanimine
  • Acetaldehyde, O-[(2,3,4,5,6-pentafluorophenyl)methyl]oxime
Molecular Weight
239.14 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-10-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Acetaldehyde-O-pentafluorophenylmethyl-oxime.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanimine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H6F5NO/c1-2-15-16-3-4-5(10)7(12)9(14)8(13)6(4)11/h2H,3H2,1H3/b15-2+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AKDRYEADQPNLOH-RSSMCMFDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C/C=N/OCC1=C(C(=C(C(=C1F)F)F)F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H6F5NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

114611-59-5

2.3.2 European Community (EC) Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • acetaldehyde-O-pentafluorobenzyloxime
  • acetaldehyde-O-PFBO

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
239.14 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.3
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
239.03695463 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
239.03695463 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
21.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
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
1
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 Mass Spectrometry

4.1.1 GC-MS

1 of 5
View All
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
HP 5970
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks

181 99.99

182 7.27

161 4.98

117 3.71

195 3.13

Thumbnail
Thumbnail
License
CC BY-NC-SA
2 of 5
View All
NIST Number
288137
Library
Main library
Total Peaks
104
m/z Top Peak
181
m/z 2nd Highest
209
m/z 3rd Highest
182
Thumbnail
Thumbnail

6 Chemical Vendors

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

STOT SE 3 (100%)

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

9 Patents

9.1 Depositor-Supplied Patent Identifiers

10 Classification

10.1 MeSH Tree

10.2 ChemIDplus

10.3 UN GHS Classification

10.4 PFAS and Fluorinated Organic Compounds in PubChem

10.5 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  3. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  4. 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
    Acetaldehyde oxime, o-[(pentafluorophenyl)methyl]-
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    ACETALDEHYDE, (O-PENTAFLUOROBENZYL)OXIME, (cis or trans)
    https://spectrabase.com/spectrum/GecSEUQlC0F
    ACETALDEHYDE, (O-PENTAFLUOROBENZYL)OXIME, (cis or trans)
    https://spectrabase.com/spectrum/D0XuF71FoxQ
  6. Wikidata
    (E)-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanimine
    https://www.wikidata.org/wiki/Q63391644
  7. PubChem
  8. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    acetaldehyde-O-pentafluorobenzyloxime
    https://www.ncbi.nlm.nih.gov/mesh/67052470
  9. GHS Classification (UNECE)
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS