1-Pentanone, 1-phenyl-

• Formula: C₁₁H₁₄O
• Molecular weight: 162.2283
• IUPAC Standard InChI: InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 Copy

  
• IUPAC Standard InChIKey: XKGLSKVNOSHTAD-UHFFFAOYSA-N Copy
• CAS Registry Number: 1009-14-9
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Valerophenone; Butyl phenyl ketone; 1-Phenyl-1-pentanone; Pentanophenone
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• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Robert L. Brown and Stephen E. Stein

Reduced pressure boiling point

Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

Appearance energy determinations

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Additional Data

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Koenig, Wielesek, et al., 1977
Koenig, T.; Wielesek, R.; Miller, L.L.; So, Y.-H., Correlation of electrochemical reactivity and photoelectron spectra of aromatic ketones, J. Am. Chem. Soc., 1977, 99, 7061. [all data]

Turecek, 1986
Turecek, F., 1-Phenylethenol: The enol form of acetophenone. Preparation, ionization energy, and the heat of formation in the gas phase, Tetrahedron Lett., 1986, 27, 4219. [all data]

Akporhonor, le Vent, et al., 1990
Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 1990, 504, 269-278, https://doi.org/10.1016/S0021-9673(01)89532-7 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Ukolova and Zenkevich, 2011
Ukolova, E.S.; Zenkevich, I.G., Increasing the reproducibility of gas chromatographic retention indices determination using capillary columns, Proc. St. Petersburg State University (ser. Phys-Chem), 2011, 2, 157-164. [all data]

Kim, Abd El-Aty, et al., 2006
Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 2006, 1116, 1-2, 259-264, https://doi.org/10.1016/j.chroma.2006.03.060 . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Notes

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• Symbols used in this document:
  

  AE	Appearance energy
  Tboil	Boiling point

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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