Heptane, 2,4-dimethyl-

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Mass spectrum (electron ionization)

Go To: Top, 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

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Origin Japan AIST/NIMC Database- Spectrum MS-NW-3634
NIST MS number 232177

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Gas Chromatography

Go To: Top, 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
CapillarySqualane100.821.Heinzen, Soares, et al., 1999 
CapillarySqualane25.821.Hilal, Carreira, et al., 1994 
CapillaryOV-10140.823.Laub and Purnell, 1988 
CapillaryOV-10160.824.Laub and Purnell, 1988 
CapillaryOV-10180.824.Laub and Purnell, 1988 
CapillarySqualane50.820.5Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.821.2Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillaryDB-160.824.Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.823.9Lubeck and Sutton, 198360. m/0.259 mm/1. μm
CapillarySqualane70.821.2Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane70.823.0Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane60.821.2Chretien and Dubois, 1976 
CapillarySqualane100.822.5Lulova, Leont'eva, et al., 1976He; Column length: 120. m; Column diameter: 0.25 mm
CapillarySqualane100.822.5Lulova, Leont'eva, et al., 1976He; Column length: 120. m; Column diameter: 0.25 mm
CapillaryVacuum Grease Oil (VM-4)95.822.1Sultanov and Arustamova, 1975N2; Column length: 150. m; Column diameter: 0.25 mm
CapillaryVacuum Grease Oil (VM-4)35.816.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)45.817.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)50.817.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)58.818.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)68.819.Sidorov, Petrova, et al., 1972 
PackedSqualane50.821.5Takács, Szita, et al., 1971N2, Chromosorb W; Column length: 3. m
PackedSE-3080.823.Mitra and Saha, 1970N2
PackedSqualane80.822.Mitra and Saha, 1970N2
CapillarySqualane60.821.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm
PackedSqualane49.820.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.821.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.821.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
CapillarySqualane80.822.Schomburg, 1967Ar; Column length: 100. m
CapillarySqualane30.821.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane50.822.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.822.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5820.13Wang, Fingas, et al., 199430. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 6. K/min; Tend: 300. C
CapillarySE-54821.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C
CapillaryOV-101821.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L816.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH-100837.Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
CapillaryDB-1826.Hoekman, 199360. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min
CapillarySqualane821.Korol and Lysyuk, 1980Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5822.2Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101823.1Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryPetrocol DH822.09Subramaniam, Bochniak, et al., 1994100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH822.21Subramaniam, Bochniak, et al., 1994100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillarySE-30820.8Krupcík, Repka, et al., 198760. m/0.25 mm/1. μm, H2, 1. K/min; Tstart: 60. C
CapillaryOV-101821.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101823.Wu and Lu, 1984Program: not specified

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-10150.823.Wu and Lu, 1984, 2 
CapillaryOV-10170.824.Wu and Lu, 1984, 2 
CapillarySqualane70.822.Schomburg, 1966 

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB823.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryOptima-5 MS824.Goeminne, Vandendriessche, et al., 201230. m/0.25 mm/0.25 μm, Helium, 35. C @ 3. min, 10. K/min, 250. C @ 5. min
CapillaryPetrocol DH824.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryPetrocol DH830.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryPONA825.Zhang, Ding, et al., 200950. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min
CapillaryPetrocol DH823.Sojak, Kubinec, et al., 2006150. m/0.25 mm/1.0 μm, 1. K/min; Tstart: 40. C; Tend: 300. C
CapillaryZB-5803.Jürgens and Dötterl, 200460. m/0.25 mm/0.25 μm, He, 40. C @ 4.6 min, 6. K/min, 260. C @ 1. min
CapillarySPB-5823.Poligné, Collignan, et al., 200160. m/0.32 mm/1. μm, He, 3. K/min; Tstart: 40. C; Tend: 200. C
CapillaryBP-1824.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101823.Orav, Kailas, et al., 199950. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C
CapillarySE-54826.Guan, Li, et al., 199560. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone821.Chen and Feng, 2007Program: not specified
CapillaryDB-5 MS818.Liu, Xu, et al., 200760. m/0.32 mm/1.0 μm, Helium; Program: 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min)
CapillaryOV-101821.Du and Liang, 2003Program: not specified
CapillaryPolydimethyl siloxane821.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPolydimethyl siloxanes823.Yin, Guo, et al., 2001Program: not specified
CapillaryBPX-5837.Madruga, Arruda, et al., 200050. m/0.32 mm/0.50 μm, Helium; Program: 40 0C (5 min) 20 0C/min -> 60 0C (5 min) 4 0C/min -> 250 0C (10 min)
CapillaryDB-1825.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillarySqualane818.Petrov, 1984Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryRTX-Wax797.Galindo-Cuspinera, Lubran, et al., 200260. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min, 180. C @ 20. min

References

Go To: Top, 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.

Heinzen, Soares, et al., 1999
Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 1999, 849, 2, 495-506, https://doi.org/10.1016/S0021-9673(99)00530-0 . [all data]

Hilal, Carreira, et al., 1994
Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 1994, 662, 2, 269-280, https://doi.org/10.1016/0021-9673(94)80515-6 . [all data]

Laub and Purnell, 1988
Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 9, 649-660, https://doi.org/10.1002/jhrc.1240110908 . [all data]

Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 1988, 43, 127-135. [all data]

Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 6, 328-332, https://doi.org/10.1002/jhrc.1240060612 . [all data]

Nabivach and Kirilenko, 1979
Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 1979, 13, 3, 82-87. [all data]

Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 1976, 126, 171-189, https://doi.org/10.1016/S0021-9673(01)84071-1 . [all data]

Lulova, Leont'eva, et al., 1976
Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53. [all data]

Sultanov and Arustamova, 1975
Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 1975, 115, 2, 553-558, https://doi.org/10.1016/S0021-9673(01)98959-9 . [all data]

Sidorov, Petrova, et al., 1972
Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography in Processes in chromatographic columns. Vol.17, 1972, 14-25. [all data]

Takács, Szita, et al., 1971
Takács, J.; Szita, C.; Tarján, G., Contribution to the theory of the retention index system. III. Retention index and molecular structure. Calculation of retention indices of paraffin hydrocarbons on the basis of their molecular structure, J. Chromatogr., 1971, 56, 1-12, https://doi.org/10.1016/S0021-9673(00)97771-9 . [all data]

Mitra and Saha, 1970
Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 1970, 8, 2, 95-102, https://doi.org/10.1093/chromsci/8.2.95 . [all data]

Matukuma, 1969
Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Schomburg, 1967
Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 1967, 38, 45-64, https://doi.org/10.1016/S0003-2670(01)80560-2 . [all data]

Tourres, 1967
Tourres, D.A., Structure moléculaire et rétention en chromatographie en phase gazeuse. Influence de la température sur l'indice de rétention d'alcanes isomères, J. Chromatogr., 1967, 30, 357-377, https://doi.org/10.1016/S0021-9673(00)84168-0 . [all data]

Wang, Fingas, et al., 1994
Wang, Z.; Fingas, M.; Li, K., Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II, J. Chromatogr. Sci., 1994, 32, 9, 367-382, https://doi.org/10.1093/chromsci/32.9.367 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices, J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X . [all data]

Louis, 1971
Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [all data]

Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

Korol and Lysyuk, 1980
Korol, A.N.; Lysyuk, L.S., A New Thermodynamic Method for Calculating the Retention Indices of Isoalkanes on Squalane, Theor. Exp. Chem. (Engl. Transl.), 1980, 6, 577-584. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

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Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4 . [all data]

Subramaniam, Bochniak, et al., 1994
Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532--T7), United States Department of Energy, Pittsburgh, PA, 1994, 8, retrieved from http://www.NTIS.gov. [all data]

Krupcík, Repka, et al., 1987
Krupcík, J.; Repka, D.; Hevesi, T.; Garaj, J., Use of Kováts retention indices for characterizing solutes in complex samples separated by linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 1987, 406, 117-129, https://doi.org/10.1016/S0021-9673(00)94022-6 . [all data]

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Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

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Wu, J.; Lu, W., Hydrocarbon analysis by open-tubular column chromatography with programmed temperature for straight run gasoline, Anal. Chem., 1984, 12, 7, 572-578. [all data]

Wu and Lu, 1984, 2
Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1984, 1, 1, 11-17. [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 1966, 23, 1-17, https://doi.org/10.1016/S0021-9673(01)98652-2 . [all data]

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Jürgens, A.; Dötterl, S., Chemical composition of anther volatiles in Ranunculaceae: genera-specific profiles in Aemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius species, American Journal of Botany, 2004, 91, 12, 1969-1980, https://doi.org/10.3732/ajb.91.12.1969 . [all data]

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Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]

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Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 1995, 13, 5, 851-857. [all data]

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Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

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Liu, Y.; Xu, X.-L.; Zhou, G.-H., Comparative study of volatile compounds in traditional Chinese Nanjing marinated duck by different extraction techniques, Int. J. Food Sci. Technol., 2007, 42, 5, 543-550, https://doi.org/10.1111/j.1365-2621.2006.01264.x . [all data]

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Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 2003, 27, 3, 339-353, https://doi.org/10.1016/S1476-9271(02)00081-6 . [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

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Yin, C.; Guo, W.; Lin, T.; Liu, S.; Fu, R.; Pan, Z.; Wang, L., Application of wavelet neural network to the prediction of gas chromatographic retention indices of alkanes, J. Chinese Chem. Soc., 2001, 48, 739-749. [all data]

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Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the mestico goat meat, Meat Sci., 2000, 56, 2, 117-125, https://doi.org/10.1016/S0309-1740(00)00025-5 . [all data]

Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, 1994, 549-568. [all data]

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Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263. [all data]

Galindo-Cuspinera, Lubran, et al., 2002
Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 2002, 50, 7, 2010-2015, https://doi.org/10.1021/jf011325h . [all data]


Notes

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References