Acetic acid, 2-phenylethyl ester

• Formula: C₁₀H₁₂O₂
• Molecular weight: 164.2011
• IUPAC Standard InChI: InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 Copy

  
• IUPAC Standard InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N Copy
• CAS Registry Number: 103-45-7
• 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: Acetic acid, phenethyl ester; β-Phenethyl acetate; β-Phenylethyl acetate; Benzylcarbinyl acetate; Phenethyl acetate; 2-Phenethyl acetate; 2-Phenylethyl acetate; Acetic acid β-phenylethyl ester; Ethanol, 2-phenyl-, acetate; Phenylethyl acetate-β; Phenylethyl acetate; NSC 71927; Phenethyl alcohol, acetate; β-Phenylethanol acetate
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Appearance energy determinations

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
• LIQUID; PERKIN-ELMER; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm^-1 resolution

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

• gas; HP-GC/MS/IRD

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

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, temperature ramp

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Kovats' RI, polar column, custom temperature program

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

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Van Den Dool and Kratz RI, 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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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, 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.

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Howard, Mike, et al., 2005
Howard, K.L.; Mike, J.H.; Riesen, R., Validation of a Solid-Phase Microextraction Method for Headspace Analysis of Wine Aroma Components, Am. J. Enol. Vitic, 2005, 56, 1, 37-45. [all data]

Kaack, Christensen, et al., 2005
Kaack, K.; Christensen, L.P.; Hughes, M.; Eder, R., The relationship between sensory quality and volatile compounds in raw juice processed from elderberries ( Sambucus nigra L.), Eur. Food Res. Technol., 2005, 221, 3-4, 244-254, https://doi.org/10.1007/s00217-005-1141-4 . [all data]

Selli, Cabaroglu, et al., 2004
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Boido, Lloret, et al., 2003
Boido, E.; Lloret, A.; Medina, K.; Fariña, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 2003, 51, 18, 5408-5413, https://doi.org/10.1021/jf030087i . [all data]

Nurgel, Erten, et al., 2002
Nurgel, C.; Erten, H.; Canbas, A.; Cabaroglu, T.; Selli, S., Contribution by Saccharomyces cerevisiae yeasts to fermentation and flavour compounds in wines from cv. Kalecik karasi grape, J. Inst. Brew., 2002, 108, 1, 68-72, https://doi.org/10.1002/j.2050-0416.2002.tb00126.x . [all data]

Mallia, Escher, et al., 2009
Mallia, S.; Escher, F.; Dubois, S.; Schieberle, P.; Schlichtherle-Cerny, H., Characterization and quantification of odor-active compounds in unsaturated fatty acid/conjugated linoleic acid (UFA/CLA)-enriched butter and in conventional butter during storage and induced oxidation, J. Agric. Food Chem., 2009, 57, 16, 7464-7472, https://doi.org/10.1021/jf9002158 . [all data]

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Notes

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

• Symbols used in this document:
  

  AE	Appearance energy

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