2-Pentanol, 2-methyl-

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.


Gas phase ion energetics data

Go To: Top, 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: John E. Bartmess

De-protonation reactions

C6H13O- + Hydrogen cation = 2-Pentanol, 2-methyl-

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Δr372.4 ± 2.0kcal/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Δr372.1 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr365.8 ± 2.1kcal/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.
Δr365.5 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, 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).

Due to licensing restrictions, this spectrum cannot be downloaded.

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 Japan AIST/NIMC Database- Spectrum MS-IW-3853
NIST MS number 236493

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, Gas phase ion energetics data, 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
PackedC78, Branched paraffin130.690.2Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedSE-30120.723.Kowalski, 1992He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m
PackedC78, Branched paraffin130.690.9Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.692.Dutoit, 1991Column length: 3.7 m
CapillaryOV-10180.722.3Boneva, 1987N2; Column length: 100. m; Column diameter: 0.27 mm
CapillaryOV-10190.723.4Boneva, 1987N2; Column length: 100. m; Column diameter: 0.27 mm
PackedOV-101120.735.Fernández-Sánchez, Fernández-Torres, et al., 1987N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m
PackedOV-1120.722.Valko, Papp, et al., 1984Gas Chrom Q; Column length: 2. m
PackedApiezon L120.707.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApiezon L160.717.Bogoslovsky, Anvaer, et al., 1978Celite 545
PackedApolane70.688.8Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedSE-30100.720.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.716.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.720.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30150.722.Ashes and Haken, 1974Celaton (62-72 mesh); Column length: 3.7 m

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M80.1112.Boneva, 1987N2; Column length: 50. m; Column diameter: 0.23 mm
CapillaryCarbowax 20M90.1114.Boneva, 1987N2; Column length: 50. m; Column diameter: 0.23 mm
PackedCarbowax 20M80.1079.Kersten and Poole, 1987N2, Chromosorb W-AW; Column length: 3.5 m
PackedPolyethylene Glycol 4000100.1094.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000120.1090.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 4000140.1087.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m
PackedPolyethylene Glycol 400080.1097.Bonastre and Grenier, 1968Chromosorb P; Column length: 6. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-1716.Adedeji, Hartman, et al., 199160. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 2. K/min, 280. C @ 10. min

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.718.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.718.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.717.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.718.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.718.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.718.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.717.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.718.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.718.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.717.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.718.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.718.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.718.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
PackedSE-30100.726.Zhou and Wu, 2007Column length: 1. m

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5704.da Fonseca, Bizerra, et al., 200930. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min)
CapillaryMethyl Silicone720.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone718.Feng and Mu, 2007Program: not specified
CapillaryMethyl Silicone720.Kou, Zhang, et al., 2006Program: not specified
CapillaryMethyl Silicone726.Fu and Wang, 2004Program: not specified
CapillarySPB-5724.Begnaud, Pérès, et al., 200360. m/0.32 mm/1. μm; Program: not specified
CapillaryPolydimethyl siloxane718.Junkes, Castanho, et al., 2003Program: not specified
CapillaryMethyl Silicone718.Estrada and Gutierrez, 1999Program: not specified
CapillarySPB-1719.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1719.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1725.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1723.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1725.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax1110.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySOLGel-Wax1101.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillaryHP-Innowax1101.Narain, Galvao, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min)
CapillaryHP-Innowax1101.Narain, Galvao, et al., 200730. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min)

References

Go To: Top, Gas phase ion energetics data, 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.

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [all data]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Kowalski, 1992
Kowalski, W.J., Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates, Chromatographia, 1992, 34, 5-8, 266-268, https://doi.org/10.1007/BF02268356 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Boneva, 1987
Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 1987, 23, 1, 50-52, https://doi.org/10.1007/BF02310419 . [all data]

Fernández-Sánchez, Fernández-Torres, et al., 1987
Fernández-Sánchez, E.; Fernández-Torres, A.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E., Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures, J. Chromatogr., 1987, 410, 13-29, https://doi.org/10.1016/S0021-9673(00)90031-1 . [all data]

Valko, Papp, et al., 1984
Valko, K.; Papp, O.; Darvas, F., Selection of Gas Chromatographic Stationary Phase Pairs for Characterization of the 1-Octanol-Water Partition Coefficient, J. Chromatogr., 1984, 301, 355-364, https://doi.org/10.1016/S0021-9673(01)89210-4 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [all data]

Pías and Gascó, 1975
Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5 . [all data]

Kersten and Poole, 1987
Kersten, B.R.; Poole, C.F., Influence of concurrent retention mechanisms on the determination of stationary phase selectivity in gas chromatography, J. Chromatogr., 1987, 399, 1-31, https://doi.org/10.1016/S0021-9673(00)96108-9 . [all data]

Bonastre and Grenier, 1968
Bonastre, J.; Grenier, P., Contribution à l'étude de la polarité des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activité relatifs et des indices de rétention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1968, 1, 118-125. [all data]

Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.), J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025 . [all data]

Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025 . [all data]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [all data]

Zhou and Wu, 2007
Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 2007, 33, 6, 1369-1372. [all data]

da Fonseca, Bizerra, et al., 2009
da Fonseca, A.M.; Bizerra, A.M.C.; de Souza, J.S.N.; Monte, F.J.Q.; de Oliveira M.C.F.; de Mattos, M.C.; Cordell, G.A.; Braz-Filho, R.; Lemos, T.L.G., Constituents and antioxidant activity of two varieties of coconut water (Cocos nucifera L.), Braz. J. Pharmacognosy, 2009, 19, 1B, 193-198. [all data]

Chen and Feng, 2007
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]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]

Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]

Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349 . [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]

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [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]

Narain, Galvao, et al., 2007
Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 2007, 102, 3, 726-731, https://doi.org/10.1016/j.foodchem.2006.06.003 . [all data]


Notes

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