3-Methylbenzo[b]naphtho[2,1-d]thiophene

Formula: C₁₇H₁₂S
Molecular weight: 248.342
IUPAC Standard InChI: InChI=1S/C17H12S/c1-11-6-8-13-12(10-11)7-9-15-14-4-2-3-5-16(14)18-17(13)15/h2-10H,1H3
IUPAC Standard InChIKey: JESYLDJZJBANHW-UHFFFAOYSA-N
CAS Registry Number: 4567-45-7
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: 3-methylbenzo[b]naphtho[2,1-d]thiopene; Benzo[b]naphtho[2,1-d]thiophene, 3-methyl; Benzo[b]naphtho[2,1]thiophene, 3-methyl
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Gas Chromatography

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

Column type	Active phase	I	Reference	Comment
Capillary	Rxi-5 MS	406.20	Zeigler, Schantz, et al., 2012	30. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 5. K/min, 340. C @ 0. min
Capillary	DB-5	407.6	Palmentier, Britten, et al., 1989	80. C @ 1. min, 3.5 K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm
Capillary	DB-5	407.7	Palmentier, Britten, et al., 1989	80. C @ 1. min, 3.5 K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm
Capillary	SE-52	407.55	Vassilaros, Kong, et al., 1982	20. m/0.30 mm/0.25 μm, H2, 40. C @ 2. min, 4. K/min; T_end: 265. C

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	406.53	Mössner, de Alda, et al., 1999	60. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 45 C/min => 150C (2 min) => 2 C/min => 300 C (25 min)

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Zeigler, Schantz, et al., 2012
Zeigler, C.; Schantz, M.; Wise, S.; Robbat, A., Mass spectra and retention indices for polycyclic aromatic sulfur heterocycles and some alkylated analogs, Polycyclic Aromatic Compounds, 2012, 32, 2, 154-176, https://doi.org/10.1080/10406638.2011.651679 . [all data]

Palmentier, Britten, et al., 1989
Palmentier, J.-P.F.; Britten, A.J.; Charbonneau, G.M.; Karasek, F.W., Determination of polycyclic aromatic hydrocarbons in lubricating oil base stocks using high-performance liquid chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 1989, 469, 241-251, https://doi.org/10.1016/S0021-9673(01)96459-3 . [all data]

Vassilaros, Kong, et al., 1982
Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 1982, 252, 1-20, https://doi.org/10.1016/S0021-9673(01)88394-1 . [all data]

Mössner, de Alda, et al., 1999
Mössner, S.G.; de Alda, M.J.L.; Sander, L.C.; Lee, M.L.; Wise, S.A., Gas chromatographic retention behavior of polycyclic aromatic sulfur heterocyclic compounds, (dibenzothiophene, naphtho[b]thiophenes, benzo[b]naphthothiophenes and alkyl-substituted derivatives) on stationary phases of different selectivity, J. Chromatogr. A, 1999, 841, 2, 207-228, https://doi.org/10.1016/S0021-9673(99)00363-5 . [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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