4-t-Butyl-o-xylene

Formula: C₁₂H₁₈
Molecular weight: 162.2713
IUPAC Standard InChI: InChI=1S/C12H18/c1-9-6-7-11(8-10(9)2)12(3,4)5/h6-8H,1-5H3
IUPAC Standard InChIKey: QRPPSTNABSMSCS-UHFFFAOYSA-N
CAS Registry Number: 7397-06-0
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:
- 1,2-dimethyl-4-(1,1-dimethylethyl)benzene
Other names: 4-tert-Butyl-o-xylene; Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-; o-Xylene, 4-tert-butyl-; 3,4-Dimethyl-tert-butylbenzene; 1-tert-Butyl-3,4-dimethylbenzene; 4-tert-Butyl-1,2-dimethylbenzene; 1,2-Dimethyl-4-tert-butylbenzene; Benzene, 1,2-dimethyl-4-(1,1-dimethylethyl); Benzene, 1,2-dimethyl-4-tert-butyl
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-101	100.	1192.	Matisová, Kovacicová, et al., 1989	He; Column length: 50. m; Column diameter: 0.20 mm

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Carbowax 20M	90.	1425.0	Döring, Estel, et al., 1974	Column length: 100. m; Column diameter: 0.2 mm

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1205.	Isidorov, Krajewska, et al., 2001	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 40. C; T_end: 180. C

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Carbowax 20M	90.	1425.	Sutter, Peterson, et al., 1997

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1425.	Ivanciuc, Ivanciuc, et al., 2001	Program: not specified

Go To: Top, Gas Chromatography, Notes

Matisová, Kovacicová, et al., 1989
Matisová, E.; Kovacicová, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C₁₂ by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 1989, 475, 2, 113-123, https://doi.org/10.1016/S0021-9673(01)89667-9 . [all data]

Döring, Estel, et al., 1974
Döring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C₁₀-bis C₁₂-Aromaten, J. Prakt. Chem., 1974, 316, 1, 1-12, https://doi.org/10.1002/prac.19743160102 . [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Sutter, Peterson, et al., 1997
Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 1997, 342, 2-3, 113-122, https://doi.org/10.1016/S0003-2670(96)00578-8 . [all data]

Ivanciuc, Ivanciuc, et al., 2001
Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR QSAR Environ. Res., 2001, 11, 5-6, 419-452, https://doi.org/10.1080/10629360108035362 . [all data]

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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