2-Pentanone
- Formula: C5H10O
- Molecular weight: 86.1323
- IUPAC Standard InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N
- CAS Registry Number: 107-87-9
- 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: Ethyl acetone; Methyl n-propyl ketone; Methyl propyl ketone; Propyl methyl ketone; n-C3H7COCH3; Pentan-2-one; Metylopropyloketon; UN 1249; n-Propyl methyl ketone; Pentanone-2; NSC 5350
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Normal alkane RI, non-polar column, custom temperature program
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Siloxane, 5 % Ph | DB-5 | Polydimethyl siloxane, 5 % phenyl | HP-5 |
Column length (m) | 30. | 60. | 50. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | ||
Phase thickness (μm) | 0.25 | 1.00 | 1.05 | ||
Program | 30 0C (1 min) 2 0C/min -> 100 0C (5 min) 5 0C/min -> 170 0C | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified | not specified |
I | 695. | 699. | 674. | 699. | 684. |
Reference | Fang, Pu, et al., 2012 | VOC BinBase, 2012 | Miyazaki, Plotto, et al., 2011 | Skogerson, Wohlgemuth, et al., 2011 | Pugliese, Sirtori, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Squalane | HP-5 | HP-5 | HP-5 |
Column length (m) | 60. | 50. | 30. | 50. | |
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 1.05 | 0.25 | 1.05 | |
Program | 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) | not specified | 40 0C (10 min) 5 0C/min -> 200 0C 15 0C/min -> 250 0C (10 min) | not specified | 35 0C (10 min) 10 0C/min -> 150 0C 20 0C/min -> 250 0C (10 min) |
I | 690. | 673. | 660. | 671. | 700. |
Reference | Rotsatschakul, Visesanguan, et al., 2009 | Chen, 2008 | Ventanas, Estevez, et al., 2008 | Zhao, Li, et al., 2008 | Carrapiso and Garsia, 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | Methyl Silicone | DB-5 MS | DB-5 | DB-5 |
Column length (m) | 60. | 30. | 30. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.0 | 0.25 | 0.25 | ||
Program | not specified | not specified | 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min) | not specified | not specified |
I | 654. | 666. | 682. | 684. | 689. |
Reference | Chen and Feng, 2007 | Feng and Mu, 2007 | Liu, Xu, et al., 2007 | Pellicer, 2007 | Pellicer, 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | HP-5 | DB-1 | HP-5 |
Column length (m) | 30. | 30. | 60. | 60. | |
Carrier gas | Helium | Helium | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | |
Program | not specified | not specified | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 33C(5min) => 2C/min => 50c => 5C/min => 225C | not specified |
I | 689. | 689. | 700. | 649. | 680. |
Reference | Pellicer, 2007 | Pellicer, 2007 | Splivallo, Bossi, et al., 2007 | Cramer, Mattinson, et al., 2005 | Thierry, Maillard, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 | HP-1 | SE-30 | SPB-5 |
Column length (m) | 50. | 50. | 60. | ||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.05 | 1.05 | 1. | ||
Program | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) | 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) | not specified | not specified | not specified |
I | 686. | 686. | 665. | 672. | 678. |
Reference | Garcia-Estaban, Ansorena, et al., 2004 | Garcia-Estaban, Ansorena, et al., 2004, 2 | Junkes, Amboni, et al., 2004 | Vinogradov, 2004 | Begnaud, Pérès, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | Polydimethyl siloxane | BPX-5 | HP-5 | HP-5 |
Column length (m) | 30. | 60. | 30. | 30. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.25 | |
Program | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | not specified | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) | not specified | not specified |
I | 653. | 665. | 685. | 687. | 679. |
Reference | Jordán, Margaría, et al., 2003 | Junkes, Castanho, et al., 2003 | Machiels, van Ruth, et al., 2003 | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl phenyl siloxane (not specified) | Methyl Silicone | HP-1 | Methyl Silicone | SE-54 |
Column length (m) | 50. | 25. | |||
Carrier gas | N2 | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.31 | |||
Phase thickness (μm) | 0.52 | ||||
Program | not specified | not specified | 40C => 2C/min => 130C => 4C/min => 250C | not specified | not specified |
I | 684. | 644. | 629. | 663. | 684. |
Reference | Poligne, Collignan, et al., 2002 | N/A | Teai, Claude-Lafontaine, et al., 2001 | Estrada and Gutierrez, 1999 | Ding, Deng, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | Polydimethyl siloxanes | Methyl Silicone | DB-1 | DB-1 |
Column length (m) | 60. | 60. | 60. | ||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.53 | 0.32 | 0.32 | ||
Phase thickness (μm) | 5. | 0.25 | 0.25 | ||
Program | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified | not specified | not specified | 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
I | 669. | 670. | 676. | 663. | 663. |
Reference | Flanagan, Streete, et al., 1997 | Zenkevich and Chupalov, 1996 | Misharina, 1995 | Ciccioli, Cecinato, et al., 1994 | Ciccioli, Brancaleoni, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | SPB-1 | DB-1 | DB-1 | methyl silicone oil with 5% Igepal |
Column length (m) | 60. | 60. | 60. | 150. | |
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.53 | 0.53 | 0.32 | 0.75 | |
Phase thickness (μm) | 5.0 | 5.0 | |||
Program | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified | not specified | not specified | not specified |
I | 669. | 680. | 658. | 672. | 664. |
Reference | Strete, Ruprah, et al., 1992 | Strete, Ruprah, et al., 1992 | Binder and Flath, 1989 | MacLeod and Snyder, 1988 | Schultz, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | methyl silicone oil with 5% Igepal | OV-1 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1 |
Column length (m) | 150. | 50. | 50. | |
Carrier gas | Hydrogen | Hydrogen | ||
Substrate | ||||
Column diameter (mm) | 0.75 | 0.32 | 0.32 | |
Phase thickness (μm) | ||||
Program | not specified | not specified | not specified | not specified |
I | 666. | 674. | 639. | 680. |
Reference | Schultz, Flath, et al., 1988 | Waggott and Davies, 1984 | Waggott and Davies, 1984 | Ramsey and Flanagan, 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Fang, Pu, et al., 2012
Fang, S.; Pu, B.; Chen, A.; Kangzhou, Ao; Xu, D.,
A box-behnken design for characterizing Chineser truffles (Tuber indicum) aroma by HS-SPME-GC-MS,
J. Food Res., 2012, 1, 3, 219-229, https://doi.org/10.5539/jfr.v1n3p219
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VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G.,
Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance,
J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205
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Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Pugliese, Sirtori, et al., 2009
Pugliese, C.; Sirtori, F.; Ruiz, J.; Martin, D.; Parenti, S.; Franci, O.,
Effect of pasture on chestnut or acorn on fatty acid composition and aromatic profile of fat of China Senece dry-cured ham,
Gracas y Aceites, 2009, 60, 3, 271-276, https://doi.org/10.3989/gya.130208
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Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
Int. Food Res. J., 2009, 16, 391-414. [all data]
Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003
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Ventanas, Estevez, et al., 2008
Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J.,
Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED,
Meat Sci., 2008, 79, 1, 172-180, https://doi.org/10.1016/j.meatsci.2007.08.011
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Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
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Carrapiso and Garsia, 2007
Carrapiso, A.I.; Garsia, C.,
Effect of sampling conditions on the odour-active compounds of iberian ham,
Cienc. Technol. Aliment., 2007, 5, 4, 287-290, https://doi.org/10.1080/11358120709487703
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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]
Liu, Xu, et al., 2007
Liu, Y.; Xu, X.-L.; Zhou, G.-H.,
Comparative study of volatile compounds in traditional Chinese Nanjing marinated duck by different extraction techniques,
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Pellicer, 2007
Pellicer, L.V.,
Comparison of Sensory Characteristics, and Instrumental flavor Compounds Analysis of Milk Produced by Three Proction Methods. A Thesis presented to the Faculty of the Graduate School University of Missouri-Columbia, 2007, retrieved from http://edit.missouri,edu/Winter2007/Theses/ValverdePellicerL-053107-T6722/research.pdf. [all data]
Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
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Cramer, Mattinson, et al., 2005
Cramer, A.-C.J.; Mattinson, D.S.; Fellman, J.K.; Baik, B.-K.,
Analysis of volatile compounds from various types of barley cultivars,
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Thierry, Maillard, et al., 2005
Thierry, A.; Maillard, M.-B.; Bonnarme, P.; Roussel, E.,
The addition of Propionibacterium freudenreichii to raclette cheese induces biochemical changes and enhances flavor development,
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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,
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Garcia-Estaban, Ansorena, et al., 2004, 2
Garcia-Estaban, M.; Ansorena, D.; Astiasarán, I.; Ruiz, J.,
Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME),
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Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F.,
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity,
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Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [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,
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Jordán, Margaría, et al., 2003
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O,
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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,
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Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L.,
Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats,
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Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E.,
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O,
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Poligne, Collignan, et al., 2002
Poligne, I.; Collignan, A.; Trystram, G.,
Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork,
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Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F.,
Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia,
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y.,
Analysis of volatile components in ox feces by capillary gas chromatography,
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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]
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,
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Misharina, 1995
Misharina, T.A.,
Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52. [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,
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Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M.,
Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry,
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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,
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Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
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MacLeod and Snyder, 1988
MacLeod, A.J.; Snyder, C.H.,
Volatile components of mango preserved by deep freezing,
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. [all data]
Schultz, Flath, et al., 1988
Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E.,
Coyote estrous urine volatiles,
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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,
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. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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