3,4-Dimethoxytoluene

Formula: C₉H₁₂O₂
Molecular weight: 152.1904
IUPAC Standard InChI: InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3
IUPAC Standard InChIKey: GYPMBQZAVBFUIZ-UHFFFAOYSA-N
CAS Registry Number: 494-99-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Benzene, 1,2-dimethoxy-4-methyl-; Homoveratrole; Toluene, 3,4-dimethoxy-; 1,2-Dimethoxy-4-methylbenzene; 4-Methyl-1,2-dimethoxybenzene; 4-Methylveratrol; 4-Methylveratrole; NSC 7378; Veratrole, 4-methyl-; 1,2-Dimethoxy-4-methyl-benzene (4-methylveratrol); Methyl veratrol
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Gas phase ion energetics data

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Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV)	Method	Reference	Comment
7.95	PE	Domelsmith, Munchausen, et al., 1977	Vertical value; LLK

Gas Chromatography

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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1230.	Alves, Pinto, et al., 2005	30. m/0.25 mm/0.25 μm, H2, 5. K/min, 270. C @ 20. min; T_start: 35. C
Capillary	DB-1	1171.	Stashenko, Prada, et al., 1996	60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; T_end: 250. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1246.	Tret'yakov, 2007	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	1195.	Lee, Lee, et al., 2005	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1204.	Lee, Lee, et al., 2005	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1198.	Park, Lee, et al., 2004	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1199.	Park, Lee, et al., 2004	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1201.	Park, Lee, et al., 2004	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1204.	Park, Lee, et al., 2004	60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
Capillary	DB-1	1174.	Stashenko, Torres, et al., 1995	60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; T_end: 250. C
Capillary	DB-1	1207.	Shiota, 1993	30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min; T_end: 240. C
Capillary	DB-1	1208.	Shiota, 1993	30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min; T_end: 240. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	RSL-150	1207.	Buchbauer, Nikiforov, et al., 1994	60. m/0.32 mm/0.25 μm, He; Program: 30c (1.5min) => 20C/min => 55C => 6C/min => 200C(10min)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	TC-Wax	1806.	Miyazawa and Okuno, 2003	He, 4. K/min, 250. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm; T_start: 80. C
Capillary	PEG-20M	1807.	Awano, Honda, et al., 1997	He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_start: 70. C; T_end: 210. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1798.	Lee, Lee, et al., 2005	60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min)
Capillary	DB-Wax	1806.	Lee, Lee, et al., 2005	60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min)

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

Domelsmith, Munchausen, et al., 1977
Domelsmith, L.N.; Munchausen, L.L.; Houk, K.N., Photoelectron spectra of psychotropic drugs. 1. Phenethylamines, tryptamines, and LSD, J. Am. Chem. Soc., 1977, 99, 4311. [all data]

Alves, Pinto, et al., 2005
Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 2005, 16, 3B, 654-656, https://doi.org/10.1590/S0103-50532005000400027 . [all data]

Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609 . [all data]

Tret'yakov, 2007
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [all data]

Lee, Lee, et al., 2005
Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 2005, 85, 9, 1580-1586, https://doi.org/10.1002/jsfa.2156 . [all data]

Park, Lee, et al., 2004
Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 2004, 19, 4, 287-292, https://doi.org/10.1002/ffj.1345 . [all data]

Stashenko, Torres, et al., 1995
Stashenko, E.E.; Torres, W.; Morales, J.R.M., A study of the compositional variation of the essential oil of ylang-ylang (Cananga odorata Hook Fil. et Thomson, forma genuina) during flower development, J. Hi. Res. Chromatogr., 1995, 18, 2, 101-104, https://doi.org/10.1002/jhrc.1240180206 . [all data]

Shiota, 1993
Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046 . [all data]

Buchbauer, Nikiforov, et al., 1994
Buchbauer, G.; Nikiforov, A.; Remberg, B., Headspace constituents of opium, Planta Medica, 1994, 60, 2, 181-183, https://doi.org/10.1055/s-2006-959447 . [all data]

Miyazawa and Okuno, 2003
Miyazawa, M.; Okuno, Y., Volatile components from the roots of Scrophularia ningpoensis Hemsl., Flavour Fragr. J., 2003, 18, 5, 398-400, https://doi.org/10.1002/ffj.1232 . [all data]

Awano, Honda, et al., 1997
Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y., Volatile components of Phalaenopsis schilleriana Rehb. f., Flavour Fragr. J., 1997, 12, 5, 341-344, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<341::AID-FFJ657>3.0.CO;2-L . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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