Cyclohexane, methyl-
- Formula: C7H14
- Molecular weight: 98.1861
- IUPAC Standard InChIKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N
- CAS Registry Number: 108-87-2
- 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. - Isotopologues:
- Other names: Cyclohexylmethane; Hexahydrotoluene; Methylcyclohexane; Sextone B; Toluene hexahydride; Hexahydroxytoluene; Metylocykloheksan; Toluene, hexahydro-; UN 2296; NSC 9391
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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 | Squalane | Squalane | Methyl Silicone | Methyl Silicone | DB-5MS |
Column length (m) | 60. | 30. | |||
Carrier gas | Helium | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | |||
Phase thickness (μm) | 1.0 | 0.25 | |||
Program | not specified | not specified | not specified | -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) | 40C => 2C/min => 60C => 4C/min => 260C |
I | 721. | 730. | 726. | 724. | 755. |
Reference | Chen, 2008 | Chen, 2008 | Feng and Mu, 2007 | Blunden, Aneja, et al., 2005 | Maia, Andrade, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | BPX-5 | Methyl phenyl siloxane (not specified) | DB-5 MS | DB-5 MS |
Column length (m) | 60. | 60. | 30. | 30. | |
Carrier gas | He | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 1. | 1. | 1.0 | 1.0 | |
Program | not specified | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) | not specified | not specified | not specified |
I | 719. | 726. | 726. | 746. | 748. |
Reference | Begnaud, Pérès, et al., 2003 | Machiels, van Ruth, et al., 2003 | Poligne, Collignan, et al., 2002 | Luo and Agnew, 2001 | Luo and Agnew, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 MS | Methyl Silicone | DB-1 | BPX-5 | Methyl Silicone |
Column length (m) | 30. | 50. | |||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | |||
Phase thickness (μm) | 1.0 | 0.50 | |||
Program | not specified | not specified | not specified | 40 0C (5 min) 20 0C/min -> 60 0C (5 min) 4 0C/min -> 250 0C (10 min) | not specified |
I | 750. | 725. | 724. | 734. | 725. |
Reference | Luo and Agnew, 2001 | Zenkevich and Marinichev, 2001 | Zhu and Wang, 2001 | Madruga, Arruda, et al., 2000 | Zenkevich, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | SE-54 | SE-54 | SPB-1 | Methyl Silicone |
Column length (m) | 60. | ||||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.53 | ||||
Phase thickness (μm) | 5. | ||||
Program | not specified | not specified | not specified | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified |
I | 717. | 726. | 729. | 729. | 717. |
Reference | Spieksma, 1999 | Zhu and He, 1999 | Zhu and He, 1999 | Flanagan, Streete, et al., 1997 | Xu, Chu, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | OV-101 | SPB-1 | SPB-1 |
Column length (m) | 60. | 60. | 60. | 60. | |
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.53 | 0.53 | |
Phase thickness (μm) | 0.25 | 0.25 | 5.0 | 5.0 | |
Program | not specified | 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min | not specified | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified |
I | 714. | 714. | 709. | 729. | 748. |
Reference | Ciccioli, Cecinato, et al., 1994 | Ciccioli, Brancaleoni, et al., 1993 | Skrbic and Cvejanov, 1993 | Strete, Ruprah, et al., 1992 | Strete, Ruprah, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Packed | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | SE-52 | SE-30 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 25. | 100. | 3.05 | 50. | 50. |
Carrier gas | He | Hydrogen | Hydrogen | ||
Substrate | Chromosorb AW | ||||
Column diameter (mm) | 0.25 | 0.50 | 0.32 | 0.32 | |
Phase thickness (μm) | |||||
Program | not specified | not specified | not specified | not specified | not specified |
I | 727. | 725. | 727. | 715. | 716. |
Reference | P'yanova, Zvereva, et al., 1987 | van Langenhove and Schamp, 1986 | Buchman, Cao, et al., 1984 | Waggott and Davies, 1984 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Packed |
---|---|---|---|---|---|
Active phase | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1 | SE-30 | SE-30 |
Column length (m) | 50. | 50. | 50. | 6.1 | |
Carrier gas | Hydrogen | Hydrogen | He | N2 | |
Substrate | Chromosorb W | ||||
Column diameter (mm) | 0.32 | 0.32 | 0.5 | ||
Phase thickness (μm) | |||||
Program | not specified | not specified | not specified | -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min) | 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold) |
I | 727. | 736. | 750. | 716. | 737. |
Reference | Waggott and Davies, 1984 | Waggott and Davies, 1984 | Ramsey and Flanagan, 1982 | Heydanek and McGorrin, 1981 | Robinson and Odell, 1971 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Packed |
---|---|
Active phase | Squalane |
Column length (m) | 3.0 |
Carrier gas | N2 |
Substrate | Embacel |
Column diameter (mm) | |
Phase thickness (μm) | |
Program | 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold) |
I | 735. |
Reference | Robinson and Odell, 1971 |
Comment | 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.
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
. [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]
Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053
. [all data]
Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B.,
Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.),
Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9
. [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]
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,
Talanta, 2003, 60, 4, 755-764, https://doi.org/10.1016/S0039-9140(03)00133-4
. [all data]
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,
Food Eng. Physical Properties, 2002, 67, 8, 2976-2986. [all data]
Luo and Agnew, 2001
Luo, J.; Agnew, M.P.,
Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes,
Environ. Technol., 2001, 22, 9, 1091-1103, https://doi.org/10.1080/09593332208618220
. [all data]
Zenkevich and Marinichev, 2001
Zenkevich, I.G.; Marinichev, A.N.,
Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian),
Zh. Struct. Khim., 2001, 42, 5, 893-902. [all data]
Zhu and Wang, 2001
Zhu, X.; Wang, W.,
The relationship between partition coefficients of hydrocarbons and their retention indices,
Acta Scientific Circumstantiae, 2001, 21, 5, 631-633. [all data]
Madruga, Arruda, et al., 2000
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]
Zenkevich, 2000
Zenkevich, I.G.,
Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics,
Z. Anal. Chem., 2000, 55, 10, 1091-1097. [all data]
Spieksma, 1999
Spieksma, W.,
Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool,
J. Hi. Res. Chromatogr., 1999, 22, 10, 565-588, https://doi.org/10.1002/(SICI)1521-4168(19991001)22:10<565::AID-JHRC565>3.0.CO;2-2
. [all data]
Zhu and He, 1999
Zhu, X.; He, L.,
Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions,
J. Instrum. Anal. (Chinese), 1999, 18, 6, 10-12. [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]
Xu, Chu, et al., 1995
Xu, X.; Chu, S.; Song, N.,
Application of chromatographic studies of air pollution in China,
J. Chromatogr. A, 1995, 710, 1, 21-37, https://doi.org/10.1016/0021-9673(95)00173-K
. [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]
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,
J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F
. [all data]
Skrbic and Cvejanov, 1993
Skrbic, B.D.; Cvejanov, J.Dj.,
Correlation of unified retention indices for OV-101 and squalane,
Chromatographia, 1993, 35, 1/2, 109-110, https://doi.org/10.1007/BF02278566
. [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]
P'yanova, Zvereva, et al., 1987
P'yanova, V.P.; Zvereva, M.N.; Tsypysheva, LG.; Portnova, T.V.; Kruglov, E.A.,
Investigating the products of thiophane synthesis, Abstr. IX All-Union Conference on Gas Chromatography, Kuibyshev State University, Kuibyshev, 1987, 308. [all data]
van Langenhove and Schamp, 1986
van Langenhove, H.; Schamp, N.,
Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety,
J. Chromatogr., 1986, 351, 65-75, https://doi.org/10.1016/S0021-9673(01)83473-7
. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [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]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [all data]
Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L.,
A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices,
J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8
. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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