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Benzenepropanal


Phase change data

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

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:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
370.70.016Aldrich Chemical Company Inc., 1990BS
377.70.017Weast and Grasselli, 1989BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
16.1345.AStephenson and Malanowski, 1987Based on data from 330. - 363. K.; AC

Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C9H10O+ (ion structure unspecified)

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C8H10+9.7 ± 0.2COEIOccolowitz, 1967 

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Download spectrum in JCAMP-DX format.

Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, References, Notes

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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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118548

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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

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

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Kumler, Strait, et al., 1950
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 496
Instrument Beckman DU
Melting point 47
Boiling point 224; 117(28)

Gas Chromatography

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

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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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1132.0Tudor, 199740. m/0.35 mm/0.35 «mu»m
PackedApiezon L130.1146.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-51162.Buchin, Salmon, et al., 200260. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 3. K/min, 230. C @ 2. min
CapillaryMethyl Silicone1128.Jayaprakasha, Rao, et al., 200030. m/0.32 mm/0.25 «mu»m, He, 60. C @ 2. min, 2. K/min, 225. C @ 5. min

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M150.1809.Tudor, Moldovan, et al., 1999Phase thickness: 0.45 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryHP-11123.Nath, Baruah, et al., 200625. m/0.2 mm/0.33 «mu»m, He, 60. C @ 3. min, 5. K/min, 300. C @ 30. min

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

View large format table.

Column type Active phase I Reference Comment
CapillarySE-521162.Mondello, Dugo, et al., 199560. m/0.32 mm/0.40 «mu»m, He; Program: 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1793.Adamiec, Rossner, et al., 200130. m/0.25 mm/0.25 «mu»m, N2, 5. K/min; Tstart: 60. C; Tend: 220. C
CapillaryDB-Wax1745.Brophy, Goldsack, et al., 200060. m/0.53 mm/1.0 «mu»m, He, 3. K/min; Tstart: 50. C; Tend: 220. C
CapillaryDB-Wax1745.Brophy, Goldsack, et al., 1998He, 3. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tstart: 65. C; Tend: 225. C
CapillaryDB-Wax1783.Möllenbeck, König, et al., 199725. m/0.25 mm/0.25 «mu»m, He, 50. C @ 3. min, 4. K/min; Tend: 240. C
CapillaryCarbowax 20M1761.Mondello, Dugo, et al., 199560. m/0.32 mm/0.425 «mu»m, He, 45. C @ 3. min, 3. K/min, 300. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-11123.Breme, Langle, et al., 200850. m/0.20 mm/0.33 «mu»m, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C
CapillaryHP-11133.Breme, Langle, et al., 200850. m/0.20 mm/0.33 «mu»m, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C
CapillaryDB-5MS1163.Cheng, Liu, et al., 200830. m/0.25 mm/0.25 «mu»m, He, 50. C @ 5. min, 2. K/min; Tend: 250. C
CapillaryZB-51178.Dötterl and Jürgens, 200560. m/0.25 mm/0.25 «mu»m, He, 40. C @ 7. min, 6. K/min, 250. C @ 1. min
CapillaryZB-51178.Dötterl, Wolfe, et al., 200560. m/0.25 mm/0.25 «mu»m, He, 40. C @ 7. min, 6. K/min, 250. C @ 1. min
CapillaryHP-11122.Fernandez, Lizzani-Cuvelier, et al., 200550. m/0.2 mm/0.25 «mu»m, 60. C @ 60. min, 2. K/min; Tend: 250. C
CapillaryDB-51160.da Silva, Luz, et al., 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C
CapillarySPB-11132.Wong and Lai, 199650. m/0.2 mm/0.33 «mu»m, He, 40. C @ 3. min, 3. K/min, 200. C @ 30. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-11132.Breme, Langle, et al., 200850. m/0.20 mm/0.33 «mu»m, Helium; Program: not specified
CapillarySE-521180.Tognolini, Barocelli, et al., 200630. m/0.32 mm/0.15 «mu»m, He; Program: 45C => 1C/min => 100C => 5C/min => 250C (10min)
CapillaryDB-5MS1160.Maia, Andrade, et al., 200430. m/0.25 mm/0.25 «mu»m, He; Program: 40C => 2C/min => 60C => 4C/min => 260C
CapillarySE-301139.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone1146.N/AProgram: not specified
CapillaryDB-11109.Baratta, Dorman, et al., 199830. m/0.25 mm/0.25 «mu»m, He; Program: 45C => 3C/min => 175C => 15C/min => 240C (10min)
CapillaryPolydimethyl siloxanes1128.Zenkevich and Chupalov, 1996Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1723.Fernandez, Lizzani-Cuvelier, et al., 200550. m/0.2 mm/0.25 «mu»m, 60. C @ 60. min, 2. K/min; Tend: 250. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1783.Vinogradov, 2004Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Occolowitz, 1967
Occolowitz, J.L., Charge localization and the electronimpact fragmentation of carbonyl compounds, Australian J. Chem., 1967, 20, 2387. [all data]

Kumler, Strait, et al., 1950
Kumler, W.D.; Strait, L.A.; Alpen, E.L., The ultraviolet absorption spectra of «alpha»-phenylcarbonyl compounds, J. Am. Chem. Soc., 1950, 72, 1463-1466. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Buchin, Salmon, et al., 2002
Buchin, S.; Salmon, J.-C.; Carnat, A.-P.; Berger, T.; Bugaud, C.; Bosset, J.O., Identification de composés monoterpéniques, sesquiterpéniques et benzéniques dans un lait d'alpage très riche en ces substances, Mitt. Lebensmittelunters. Hyg., 2002, 93, 199-216. [all data]

Jayaprakasha, Rao, et al., 2000
Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Chemical composition of the flower oil of Cinnamomum zeylanicum blume, J. Agric. Food Chem., 2000, 48, 9, 4294-4295, https://doi.org/10.1021/jf991395c . [all data]

Tudor, Moldovan, et al., 1999
Tudor, E.; Moldovan, D.; Zârna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 1999, 44, 7, 665-675. [all data]

Nath, Baruah, et al., 2006
Nath, S.C.; Baruah, A.; Kanjilal, P.B., Chemical composition of the leaf essential oil of Cinnamomum pauciflorum Nees, Flavour Fragr. J., 2006, 21, 3, 531-533, https://doi.org/10.1002/ffj.1688 . [all data]

Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605 . [all data]

Adamiec, Rossner, et al., 2001
Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 2001, 212, 2, 135-140, https://doi.org/10.1007/s002170000234 . [all data]

Brophy, Goldsack, et al., 2000
Brophy, J.; Goldsack, R.J.; Bean, A.R.; Forster, P.I.; Lepschi, B.J., Leaf essential oils of the genus Leptospermum (Myrtaceae) in eastern Australia. Part 6. Leptospermum polygalifolium and allies, Flavour Fragr. J., 2000, 15, 4, 271-277, https://doi.org/10.1002/1099-1026(200007/08)15:4<271::AID-FFJ910>3.0.CO;2-E . [all data]

Brophy, Goldsack, et al., 1998
Brophy, J.J.; Goldsack, R.J.; Forster, P.I.; Bean, A.R.; Clarkson, J.R.; Lepschi, B.J., Leaf essential oils of the genus Leptospermum (Myrtaceae) in Eastern Australia. Part 1. Leptospermum brachyandrum and Leptospermum pallidum groups, Flavour Fragr. J., 1998, 13, 1, 19-25, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<19::AID-FFJ679>3.0.CO;2-9 . [all data]

Möllenbeck, König, et al., 1997
Möllenbeck, S.; König, T.; Schreier, P.; Schwab, W.; Rajaonarivony, J.; Ranarivelo, L., Chemical composition and analyses of enantiomers of essential oils from Madagascar, Flavour Fragr. J., 1997, 12, 2, 63-69, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<63::AID-FFJ614>3.0.CO;2-Z . [all data]

Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912 . [all data]

Cheng, Liu, et al., 2008
Cheng, S.-S.; Liu, J.-Y.; Lin, C.-Y.; Hsui, Y.-R.; Lu, M.-C.; Wu, W.-J.; Chang, S.-T., Terminating red imported fire ants using Cinnamomum osmophloeum leaf essential oil, Bioresour. Technol., 2008, 99, 4, 889-893, https://doi.org/10.1016/j.biortech.2007.01.039 . [all data]

Dötterl and Jürgens, 2005
Dötterl, S.; Jürgens, A., Spatial fragrance patterns in flowers of Silene latifolia: Lilac compounds as olfactory nectar guides?, Plant Systematics and Evolution, 2005, 255, 1-2, 99-109, https://doi.org/10.1007/s00606-005-0344-2 . [all data]

Dötterl, Wolfe, et al., 2005
Dötterl, S.; Wolfe, L.M.; Jürgens, A., Qualitative and quantitative analyses of flower scent in Silene latifolia, Phytochemistry, 2005, 66, 2, 203-213, https://doi.org/10.1016/j.phytochem.2004.12.002 . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2005
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 2005, 20, 1, 70-73, https://doi.org/10.1002/ffj.1370 . [all data]

da Silva, Luz, et al., 2003
da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S., Essential oils of the leaves and stems of four Psidium spp., Flavour Fragr. J., 2003, 18, 3, 240-243, https://doi.org/10.1002/ffj.1219 . [all data]

Wong and Lai, 1996
Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 1996, 11, 1, 61-66, https://doi.org/10.1002/(SICI)1099-1026(199601)11:1<61::AID-FFJ539>3.0.CO;2-1 . [all data]

Tognolini, Barocelli, et al., 2006
Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 2006, 78, 13, 1419-1432, https://doi.org/10.1016/j.lfs.2005.07.020 . [all data]

Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Baratta, Dorman, et al., 1998
Baratta, M.T.; Dorman, H.J.; Deans, S.G.; Figueiredo, A.C.; Barroso, J.G.; Ruberto, G., Antimicrobial and antioxidant properties of some commercial essential oils, Flavour Fragr. J., 1998, 13, 4, 235-244, https://doi.org/10.1002/(SICI)1099-1026(1998070)13:4<235::AID-FFJ733>3.0.CO;2-T . [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

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