Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

Phenol, 2-methoxy-4-propyl-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Phase change data

Go To: Top, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus289.15KN/ACoulthard, Marshall, et al., 1930Uncertainty assigned by TRC = 2. K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
401. - 403.0.020Frinton Laboratories Inc., 1986BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
18.6388.AStephenson and Malanowski, 1987Based on data from 373. - 413. K.; AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


IR Spectrum

Go To: Top, Phase change data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

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 Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

Go To: Top, Phase change data, IR 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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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, 1994
NIST MS number 135362

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.


Gas Chromatography

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedOV-1180.1345.Radecki and Grzybowski, 1978Chromosorb W HMDS (100-120 mesh); Column length: 2.1 m

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

View large format table.

Column type Active phase I Reference Comment
PackedSE-301392.Grzybowski, Lamparczyk, et al., 1980Chromosorb W HMDS (80-100 mesh); Column length: 2.9 m; Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP Sil 8 CB1357.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5MS1382.Varlet, Serot, et al., 200730. m/0.32 mm/0.5 «mu»m, He; Program: 70C => 5C/min => 85C(1min) => 3C/min => 165C => 10C/min => 280C(3min)
CapillaryDB-5MS1382.Varlet V., Knockaert C., et al., 200630. m/0.32 mm/0.5 «mu»m, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min)
CapillaryLM-51375.4Ré-Poppi and Santiago-Silva, 200530. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C (10min)
CapillaryLM-51376.3Ré-Poppi and Santiago-Silva, 200230. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 15C/min => 180C => 5C/min => 280C(5min)
CapillaryDB-5MS1356.Boulanger and Crouzet, 200030. m/0.25 mm/0.25 «mu»m, H2/N2; Program: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min)

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

View large format table.

Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB2103.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB2084.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB2081.Chevance and Farmer, 1999, 240. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB2103.Chevance and Farmer, 1999, 260. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryCP-Wax 52CB2099.Chevance and Farmer, 1999, 240. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryVF-5 MS1373.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium, 60. C @ 1. min, 6. K/min, 280. C @ 3. min
CapillaryZB-51374.Harrison and Priest, 200930. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min
CapillaryHP-11337.Castel, Fernandez, et al., 200650. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C
CapillaryHP-11344.Fernandez, Lizzani-Cuvelier, et al., 200350. m/0.2 mm/0.5 «mu»m, He, 2. K/min, 220. C @ 45. min; Tstart: 60. C
CapillaryDB-5MS1352.Damon, Hernández, et al., 2002He, 50. C @ 2. min, 15. K/min, 280. C @ 10. min; Column length: 30. m; Column diameter: 0.25 mm
CapillaryDB-11334.Kjällstrand, Ramnäs, et al., 199830. m/0.25 mm/0.25 «mu»m, He, 5. K/min; Tstart: 50. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups1365.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups1374.Robinson, Adams, et al., 2012Program: not specified
CapillaryVF-5 MS1373.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryPolydimethyl siloxane1406.RAyne and Eggers, 2007Program: not specified
CapillaryDB-51352.Hamm, Bleton, et al., 200430. m/0.25 mm/0.25 «mu»m, He; Program: 40C(1min) => 9C/min => 130C => 2C/min => 230C
CapillaryHP-5MS1373.Ansorena, Gimeno, et al., 200130. m/0.25 mm/0.25 «mu»m, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min)
CapillaryHP-51371.Ansorena, Astiasarán, et al., 200030. m/0.25 mm/0.25 «mu»m, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min)
CapillarySE-301392.Peterson, 1992Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1392.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2139.Caldeira, de Sousa, et al., 200830. m/0.25 mm/0.25 «mu»m, Helium, 40. C @ 10. min, 3.5 K/min, 180. C @ 30. min
CapillaryPEG-20M2113.Yao, Guo, et al., 200560. C @ 10. min, 3. K/min, 180. C @ 30. min; Column length: 30. m; Column diameter: 0.25 mm
CapillaryDB-Wax2142.Culleré, Escudero, et al., 200430. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax2146.López, Ortín, et al., 200330. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax2134.Ferreira, Aznar, et al., 200130. m/0.32 mm/0.5 «mu»m, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2103.Gyawali and Kim, 201260. m/0.20 mm/0.25 «mu»m, Helium; Program: 40 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 220 0C (20 min) 5 0C/min -> 230 0C
CapillarySOLGel-Wax2117.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax2103.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryDB-Wax2115.San-Juan, Petka, et al., 201030. m/0.32 mm/0.50 «mu»m, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)
CapillarySupelcowax-102083.de Simon, Estruelas, et al., 200930. m/0.25 mm/0.25 «mu»m, Helium; Program: 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min)
CapillarySOLGel-Wax2091.Shu and Shen, 200830. m/0.53 mm/0.50 «mu»m, Helium; Program: 40 0C 7 0C/min -> 180 0C 10 0C/min -> 240 0C (10 min)
CapillarySOLGel-Wax2090.Shu and Shen, 200830. m/0.53 mm/0.50 «mu»m, Helium; Program: not specified

References

Go To: Top, Phase change 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.

Coulthard, Marshall, et al., 1930
Coulthard, C.E.; Marshall, J.; Pyman, F.L., The Variation of Phenol Coefficients in a Homologous Series of Phenols, J. Chem. Soc., 1930, 1930, 280. [all data]

Frinton Laboratories Inc., 1986
Frinton Laboratories Inc., Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [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]

Radecki and Grzybowski, 1978
Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 1978, 152, 1, 211-213, https://doi.org/10.1016/S0021-9673(00)85352-2 . [all data]

Grzybowski, Lamparczyk, et al., 1980
Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 1980, 196, 2, 217-223, https://doi.org/10.1016/S0021-9673(00)80441-0 . [all data]

Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d . [all data]

Varlet, Serot, et al., 2007
Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 2007, 55, 11, 4518-4525, https://doi.org/10.1021/jf063468f . [all data]

Varlet V., Knockaert C., et al., 2006
Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 2006, 54, 9, 3391-3401, https://doi.org/10.1021/jf053001p . [all data]

Ré-Poppi and Santiago-Silva, 2005
Ré-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 2005, 39, 16, 2839-2850, https://doi.org/10.1016/j.atmosenv.2004.10.006 . [all data]

Ré-Poppi and Santiago-Silva, 2002
Ré-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 2002, 55, 7/8, 475-481, https://doi.org/10.1007/BF02492280 . [all data]

Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu, Food Chem., 2000, 70, 4, 463-470, https://doi.org/10.1016/S0308-8146(00)00112-6 . [all data]

Chevance and Farmer, 1999, 2
Chevance, F.F.V.; Farmer, L.J., Release of volatile odor compounds from full-fat and reduced-fat frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5161-5168, https://doi.org/10.1021/jf9905166 . [all data]

Souza, Re-Poppi, et al., 2012
Souza, J.B.G.; Re-Poppi, N.; Raposo, J.L.(Jr)., Characterization of pyroligneous acid used in agriculture by gas chromatography - mass spectrometry (in press), J. Braz. Chem. Soc., 2012, 00, 00, 1-8. [all data]

Harrison and Priest, 2009
Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 2009, 57, 6, 2385-2391, https://doi.org/10.1021/jf803556y . [all data]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y . [all data]

Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C., Volatile constituents of benzoin gums: Siam and Sumatra. Part 1., Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230 . [all data]

Damon, Hernández, et al., 2002
Damon, A.A.; Hernández, A.S.; Rojas, J.C., Analysis of the fragrance produced by the epiphytic orchid Anathallis (Pleurothallis) racemiflora (orchidaceae) in the Soconusco region, Chiapas, Mexico, Lindleyana, 2002, 17, 2, 93-97. [all data]

Kjällstrand, Ramnäs, et al., 1998
Kjällstrand, J.; Ramnäs, O.; Petersson, G., Gas chromatographic and mass spectrometric analysis of 36 lignin-related methoxyphenols from uncontrolled combustion of wood, J. Chromatogr. A, 1998, 824, 2, 205-210, https://doi.org/10.1016/S0021-9673(98)00698-0 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

RAyne and Eggers, 2007
RAyne, S.; Eggers, N.J., A new conceptual approach to assisting biomass combustion-derived methoxyphenol structures by using a gas chromatographic retention index method, Anal. Bioanal. Chem., 2007, 389, 2, 555-561, https://doi.org/10.1007/s00216-007-1442-5 . [all data]

Hamm, Bleton, et al., 2004
Hamm, S.; Bleton, J.; Tchapla, A., Headspace solid phase microextraction for screening for the presence of resins in Egyptian archaeological samples, J. Sep. Sci., 2004, 27, 3, 235-243, https://doi.org/10.1002/jssc.200301611 . [all data]

Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2 . [all data]

Ansorena, Astiasarán, et al., 2000
Ansorena, D.; Astiasarán, I.; Bello, J., Influence of the simultaneous addition of the protease flavourzyme and the lipase novozyme 677BG on dry fermented sausage compounds extracted by SDE and analyzed by GC-MS, J. Agric. Food Chem., 2000, 48, 6, 2395-2400, https://doi.org/10.1021/jf990931y . [all data]

Peterson, 1992
Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 1992, 64, 4, 379-386, https://doi.org/10.1021/ac00028a011 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Caldeira, de Sousa, et al., 2008
Caldeira, I.; de Sousa, R.B.; Balchior, A.P.; Climaco, M.C., A sensory and chemical approach to the aroma of wooden aged Lourinha wine brandy, Ciencia Tec. Vitiv., 2008, 23, 2, 97-110. [all data]

Yao, Guo, et al., 2005
Yao, S.-S.; Guo, W.-F.; Lu, Y.; Jiang, Y.-X., Flavor Characteristics of Lapsang Souchong and Smoked Lapsang Souchong, a Special Chinese Black Tea with Pine Smoking Process, J. Agric. Food Chem., 2005, 53, 22, 8688-8693, https://doi.org/10.1021/jf058059i . [all data]

Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820 . [all data]

López, Ortín, et al., 2003
López, R.; Ortín, N.; Pérez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 2003, 51, 11, 3419-3425, https://doi.org/10.1021/jf026045w . [all data]

Ferreira, Aznar, et al., 2001
Ferreira, V.; Aznar, M.; López, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 2001, 49, 10, 4818-4824, https://doi.org/10.1021/jf010283u . [all data]

Gyawali and Kim, 2012
Gyawali, R.; Kim, K.-S., Bioactive volatile compounds of three medicinal plants from Nepal, Kathmandu Univ. J. Sci., Engineering and Technol., 2012, 8, 1, 51-62. [all data]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A., Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma, Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129 . [all data]

de Simon, Estruelas, et al., 2009
de Simon, B.F.; Estruelas, E.; Munoz, A.M.; Cadahia, E.; Sanz, M., Volatile compounds in acacia, chestnut, cherry, ash, and oak woods, with a view to their use in cooperage, J. Agric. Food Chem., 2009, 57, 8, 3217-3227, https://doi.org/10.1021/jf803463h . [all data]

Shu and Shen, 2008
Shu, N.; Shen, H., Aroma-impact compounds in Lysimachia foenum-graecum extracts, Flavour Fragr. J., 2008, 24, 1, 1-6, https://doi.org/10.1002/ffj.1908 . [all data]


Notes

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