Cyclohexanone, 4-methyl-
- Formula: C7H12O
- Molecular weight: 112.1696
- IUPAC Standard InChI: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
- IUPAC Standard InChIKey: VGVHNLRUAMRIEW-UHFFFAOYSA-N
- CAS Registry Number: 589-92-4
- 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. - Species with the same structure:
- Other names: 4-Methylcyclohexanone; p-Methyl cyclohexanone; 4-Methyl-1-cyclohexanone; Methyl-4 cyclohexanone-1; Methylcyclohexanone
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IR Spectrum
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
Mass spectrum (electron ionization)
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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
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Additional Data
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| 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-NW-3050 |
| NIST MS number | 231500 |
Gas Chromatography
Go To: Top, IR Spectrum, 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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 943. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 110. | 945. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 80. | 936. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Capillary | SE-30 | 90. | 939. | Golovnya, Syomina, et al., 1997 | 25. m/0.32 mm/1. μm, He |
| Packed | SE-30 | 100. | 954. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
| Packed | Apiezon L | 130. | 968. | Paris and Alexandre, 1972 | Chromosorb W AW |
| Packed | Apiezon L | 130. | 950. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CBP-1 | 923. | Shimadzu, 2003 | 25. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-1 | 60. | 918. | Shimadzu, 2003, 2 | 60. m/0.32 mm/1. μm, He |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 937. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 945. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-Wax | 60. | 1342. | Shimadzu, 2003, 2 | 50. m/0.32 mm/1. μm, He |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1348. | Narain, Galvao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) |
| Capillary | HP-Innowax | 1348. | Narain, Galvao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) |
| Capillary | DB-Wax | 1339. | Peng, Yang, et al., 1991 | Program: not specified |
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1376. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, IR Spectrum, 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.
Golovnya, Syomina, et al., 1997
Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L.,
Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography,
Russ. Chem. Bull. (Engl. Transl.), 1997, 46, 2, 314-318, https://doi.org/10.1007/BF02494370
. [all data]
Winskowski, 1983
Winskowski, J.,
Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren,
Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041
. [all data]
Paris and Alexandre, 1972
Paris, C.; Alexandre, P.,
Stereochemical Investigation of Cyclohexane and Terpene Compounds by Gas Chromatography,
J. Chromatogr. Sci., 1972, 10, 6, 402-411, https://doi.org/10.1093/chromsci/10.6.402
. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Shimadzu, 2003
Shimadzu,
Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]
Shimadzu, 2003, 2
Shimadzu,
Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [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]
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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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