Heptane, 2,2,4,6,6-pentamethyl-

Formula: C₁₂H₂₆
Molecular weight: 170.3348
IUPAC Standard InChI: InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
IUPAC Standard InChIKey: VKPSKYDESGTTFR-UHFFFAOYSA-N
CAS Registry Number: 13475-82-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: 2,2,4,6,6-Pentamethylheptane; Permethyl 99A
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Gas Chromatography

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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
Packed	Apolane	130.	990.	Dutoit, 1991	Column length: 3.7 m

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Apiezon L	980.	Louis, 1971	N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Sil 8CB-MS	990.	Elmore, Cooper, et al., 2005	0. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 280. C @ 5. min
Capillary	HP-5	997.	Insausti, Goñi, et al., 2005	50. m/0.32 mm/1.05 μm, He, 35. C @ 15. min, 8. K/min, 220. C @ 5. min
Capillary	PONA	996.	Vendeuvre, Bertoncini, et al., 2005	50. m/0.2 mm/0.5 μm, 2. K/min; T_start: 50. C
Capillary	PONA	999.	Vendeuvre, Bertoncini, et al., 2005	50. m/0.2 mm/0.5 μm, 5. K/min; T_start: 50. C
Capillary	DB-5	997.0	Xu, van Stee, et al., 2003	30. m/0.25 mm/1. μm, He, 2.5 K/min; T_start: 50. C; T_end: 200. C
Capillary	CP Sil 8 CB	985.	Oruna-Concha, Ames, et al., 2002	60. m/0.25 mm/0.25 μm, He, 40. C @ 8. min, 4. K/min, 250. C @ 10. min
Capillary	Petrocol DH	994.	White, Hackett, et al., 1992	100. m/0.25 mm/0.5 μm, He, 1. K/min; T_start: 30. C; T_end: 220. C
Capillary	Ultra-1	990.04	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 1. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-1	992.84	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 2. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-1	994.39	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 3. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	987.85	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 1. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	990.16	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 2. K/min; T_start: -30. C; T_end: 240. C
Capillary	Ultra-2	992.02	Haynes and Pitzer, 1985	50. m/0.22 mm/0.33 μm, He, 3. K/min; T_start: -30. C; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1003.	Place, Imhof, et al., 2003	60. m/0.32 mm/1. μm, He; Program: 35C(5min) => 10C/min => 45C (5min) => 5C/min => 250C (10min)
Capillary	CP Sil 8 CB	989.	Oruna-Concha, Bakker, et al., 2002	60. m/0.25 mm/0.25 μm, He; Program: 0C => rapidly => 40C(8min) => 4C/min => 250C(10min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	957.	Chung and Cadwallader, 1993	60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 195. C @ 40. min
Capillary	Supelcowax-10	954.	Tanchotikul and Hsieh, 1989	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
Capillary	Supelcowax-10	956.	Tanchotikul and Hsieh, 1989	60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	994.	Supelco, 2012	100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
Capillary	HP-5 MS	995.	Xu, Han, et al., 2012	30. m/0.25 mm/0.25 μm, 60. C @ 2. min, 15. K/min, 300. C @ 10. min
Capillary	HP-5 MS	995.	Xu, Han, et al., 2009	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 15. K/min, 300. C @ 10. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	995.	Garcia-Estaban, Ansorena, et al., 2004	50. m/0.32 mm/1.05 μm; Program: 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min)
Capillary	CP-Sil5 CB MS	994.	Tirillini, Verdelli, et al., 2000	50. m/0.32 mm/0.4 μm; Program: 0C (3min) => 3C/min => 50C => 5C/min => 220C (30min)
Capillary	RSL-150	997.	Buchbauer, Nikiforov, et al., 1994	60. m/0.32 mm/0.25 μm, He; Program: 30c (1.5min) => 20C/min => 55C => 6C/min => 200C(10min)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	943.	Povolo, Contarini, et al., 2007	60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min
Capillary	HP-Wax	915.	Sanz, Maeztu, et al., 2002	60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; T_end: 190. C
Capillary	HP-Wax	915.	Sanz, Ansorena, et al., 2001	60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; T_end: 190. C

References

Go To: Top, Gas Chromatography, Notes

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]

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

Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002 . [all data]

Insausti, Goñi, et al., 2005
Insausti, K.; Goñi, V.; Petri, E.; Gorraiz, C.; Beriain, M.J., Effect of weight at slaughter on the volatile compounds of cooked beef from Spanish cattle breeds, Meat Sci., 2005, 70, 1, 83-90, https://doi.org/10.1016/j.meatsci.2004.12.003 . [all data]

Vendeuvre, Bertoncini, et al., 2005
Vendeuvre, C.; Bertoncini, F.; Thiébaut, D.; Martin, M.; Hennion, M.-C., Evluation of a retention model in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 2005, 28, 11, 1129-1136, https://doi.org/10.1002/jssc.200401933 . [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]

Oruna-Concha, Ames, et al., 2002
Oruna-Concha, M.J.; Ames, J.M.; Bakker, J., Comparison of the volatile components of eight cultivars of potato after microwave baking, Lebensm. Wiss. Technol., 2002, 35, 1, 80-86, https://doi.org/10.1006/fstl.2001.0819 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Place, Imhof, et al., 2003
Place, R.B.; Imhof, M.; Teuber, M.; Olivier Bosset, J., Distribution of the volatile (flavour) compounds in Raclette cheese produced with different staphylococci in the smear, Mitt. Lebensmittelunters. Hyg., 2003, 94, 192-211. [all data]

Oruna-Concha, Bakker, et al., 2002
Oruna-Concha, M.J.; Bakker, J.; Ames, J.M., Comparison of the volatile components of two cultivars of potato cooked by boiling, conventional baking and microwave baking, J. Sci. Food Agric., 2002, 82, 9, 1080-1087, https://doi.org/10.1002/jsfa.1148 . [all data]

Chung and Cadwallader, 1993
Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 1993, 58, 6, 1203-1207, https://doi.org/10.1111/j.1365-2621.1993.tb06148.x . [all data]

Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 1989, 54, 6, 1515-1520, https://doi.org/10.1111/j.1365-2621.1989.tb05149.x . [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Xu, Han, et al., 2012
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K., Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus, 2012, retrieved from http://www.thefreelibrary.com/Comparative .... [all data]

Xu, Han, et al., 2009
Xu, L.-L.; Han, T.; Wu, J.-Z.; Zhang, Q.-Y.; Zhang, H.; Huang, B.-K.; Rahman, K., Comparative research of chemical constituents, antifungal and antitumor properties of ether extracts of Panax ginseng and its endophytic fungus, Phytomedicine: Int. J. Phytotherapy Phytopharmacology, 2009, 16, 6-7, 609-616, https://doi.org/10.1016/j.phymed.2009.03.014 . [all data]

Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 2004, 84, 11, 1364-1370, https://doi.org/10.1002/jsfa.1826 . [all data]

Tirillini, Verdelli, et al., 2000
Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 2000, 55, 8, 983-985, https://doi.org/10.1016/S0031-9422(00)00308-3 . [all data]

Buchbauer, Nikiforov, et al., 1994
Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 1994, 60, 2, 181-183, https://doi.org/10.1055/s-2006-959447 . [all data]

Povolo, Contarini, et al., 2007
Povolo, M.; Contarini, G.; Mele, M.; Secchiari, P., Study on the influence of pasture on volatile fraction of Ewes' dairy products by solid-phase microextraction and gas chromatography-mass spectrometry, J. Dairy Sci., 2007, 90, 2, 556-569, https://doi.org/10.3168/jds.S0022-0302(07)71539-4 . [all data]

Sanz, Maeztu, et al., 2002
Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 2002, 82, 8, 840-847, https://doi.org/10.1002/jsfa.1110 . [all data]

Sanz, Ansorena, et al., 2001
Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 2001, 49, 3, 1364-1369, https://doi.org/10.1021/jf001100r . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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