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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Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Quantity	Value	Units	Method	Reference	Comment
T_boil	493.2	K	N/A	Weast and Grasselli, 1989	BS
T_boil	493.15	K	N/A	Perkin, 1896	Uncertainty assigned by TRC = 1. K; TRC
T_boil	493.15	K	N/A	Perkin, 1896	Uncertainty assigned by TRC = 1. K; TRC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Gas phase ion energetics data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .

Mass spectrum (electron ionization)

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References, Notes

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

Spectrum

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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

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	NIST Mass Spectrometry Data Center, 1994
NIST MS number	134648

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.

Gas Chromatography

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

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

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

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

View large format table.

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, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

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

Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

Symbols used in this document:

T_boil Boiling point
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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NIST Chemistry WebBook, SRD 69

3,4-Dimethoxytoluene

Data at NIST subscription sites:

Phase change data

Gas phase ion energetics data

Ionization energy determinations

IR Spectrum

Gas Phase Spectrum

Help

Credits

Additional Data

Mass spectrum (electron ionization)

Spectrum

Help

Credits

Additional Data

Gas Chromatography

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

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

Normal alkane RI, non-polar column, temperature ramp

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

Normal alkane RI, polar column, temperature ramp

Normal alkane RI, polar column, custom temperature program

References

Notes