4-Acetylanisole
- Formula: C9H10O2
- Molecular weight: 150.1745
- IUPAC Standard InChIKey: NTPLXRHDUXRPNE-UHFFFAOYSA-N
- CAS Registry Number: 100-06-1
- 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: Acetophenone, 4'-methoxy-; Ethanone, 1-(4-methoxyphenyl)-; p-Acetylanisole; p-Methoxyacetophenone; p-Methoxyphenyl methyl ketone; Linarodin; Novatone; Vananote; 4-Methoxyphenyl methyl ketone; 4'-Methoxyacetophenone; 4-Methoxyacetophenone; para-Methoxyacetophenone; Acetanisole; Methyl p-methoxyphenyl ketone; 4-Methoxyacetofenon; Acetophenone, p-methoxy-; p-Metoxyacetophenone; Methyl 4-methoxyphenyl ketone; NSC 209523; 4-Methoxyacetophenon; Anise ketone; 1-(4-Methoxyphenyl)ethanone; para-Methoxyacetophenone (acetanisole)
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Mass spectrum (electron ionization)
Go To: Top, 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
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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 63846 |
Gas Chromatography
Go To: Top, 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. | 1337.0 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
Packed | OV-101 | 120. | 1310.9 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 130. | 1314.3 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 140. | 1325.8 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-3 | 120. | 1392.4 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-3 | 130. | 1394. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 160. | 1333.4 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 2144. | Nishimura, Yamaguchi, et al., 1989 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1345. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Capillary | HP-5 | 1348. | Aligiannis, Kalpoutzakis, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 3. K/min; Tend: 280. C |
Capillary | HP-5 | 1369. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
Capillary | OV-1 | 1337. | Bicchi, Fresia, et al., 1997 | 25. m/0.25 mm/0.3 μm, H2, 50. C @ 1. min, 3. K/min, 200. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1338. | Basile, Senatore, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: 40C(5min) => 2C/min => 250C(15min) => 10C/min => 270C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 2120. | Adamiec, Cejpek, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 2144. | Romeo, Ziino, et al., 2007 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-5 | 25. | 1348. | Hemmateenejad, Jawadnia, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1360. | Jerkovic, Tuberso, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min |
Capillary | DB-1-MS | 1303. | Takeoka, Hobbs, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 30. C @ 4. min, 2. K/min, 200. C @ 35. min |
Capillary | Elite-5MS | 1355. | Tava, Pecetti, et al., 2007 | 30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 4. K/min, 280. C @ 10. min |
Capillary | HP-5 MS | 1350. | Vagionas, Graikou, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium, 3. K/min; Tstart: 60. C; Tend: 280. C |
Capillary | DB-5 | 1304. | Senatore, Landolfi, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 260. C @ 20. min |
Capillary | DB-5 | 1345. | Tellez, Khan, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | HP-5MS | 1348. | Afsharypuor and Jahromy, 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 275. C |
Capillary | DB-5 | 1303. | Senatore and Bruno, 2003 | 30. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1-MS | 1302. | Takeoka, Hobbs, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | OV-101 | 1311. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | SE-30 | 1327. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-5 | 1369.0 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
Capillary | DB-1 | 1310. | Marlatt, Ho, et al., 1992 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | SE-54 | 1350. | Fagan, Kepner, et al., 1982 | He; Column length: 35. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | SE-54 | 1355. | Fagan, Kepner, et al., 1982 | He; Column length: 35. m; Column diameter: 0.25 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TC-Wax | 2150. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Capillary | TC-Wax | 2164. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SOLGel-Wax | 2116. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: 40 0C 7 0C/min -> 180 0C 10 0C/min -> 240 0C (10 min) |
Capillary | SOLGel-Wax | 2115. | Shu and Shen, 2008 | 30. m/0.53 mm/0.50 μm, Helium; Program: not specified |
Capillary | Carbowax 20M | 2115. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, 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.
Tudor, 1997
Tudor, E.,
Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6
. [all data]
Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R.,
Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography,
J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0
. [all data]
Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y.,
Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193
. [all data]
Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T.,
Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree,
J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Aligiannis, Kalpoutzakis, et al., 2001
Aligiannis, N.; Kalpoutzakis, E.; Chinou, I.B.; Mitaku, S.; Gikas, E.; Tsarbopoulos, A.,
Composition and antimicrobial activity of the essential oils of five taxa of Sideritis from Greece,
J. Agric. Food Chem., 2001, 49, 2, 811-815, https://doi.org/10.1021/jf001018w
. [all data]
David, Scanlan, et al., 2000
David, F.; Scanlan, F.; Sandra, P.,
Retention time locking in flavor analysis, Proceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF. [all data]
Bicchi, Fresia, et al., 1997
Bicchi, C.; Fresia, M.; Rubiolo, P.; Monti, D.; Franz, C.; Goehler, I.,
Constituents of Tagetes lucida Cav. ssp. lucida essential oil,
Flavour Fragr. J., 1997, 12, 1, 47-52, https://doi.org/10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
. [all data]
Basile, Senatore, et al., 2006
Basile, A.; Senatore, F.; Gargano, R.; Sorbo, S.; Del Pezzo, M.; Lavitola, A.; Ritieni, A.; Bruno, M.; Spatuzzi, D.; Rigano, D.; Vuotto, M.L.,
Antibacterial and antioxidant activities in Sideritis italica (Miller) Greuter et Burdet essential oils,
J. Ethnopharmacol., 2006, 107, 2, 240-248, https://doi.org/10.1016/j.jep.2006.03.019
. [all data]
Adamiec, Cejpek, et al., 2001
Adamiec, J.; Cejpek, K.; Rossner, J.; Velisek, J.,
Novel Strecker degradation products of tyrosine and dihydroxyphenylalanine,
Czech. J. Food. Sci., 2001, 19, 1, 13-18. [all data]
Romeo, Ziino, et al., 2007
Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A.,
Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS,
Food Chem., 2007, 101, 3, 1272-1278, https://doi.org/10.1016/j.foodchem.2005.12.029
. [all data]
Hemmateenejad, Jawadnia, et al., 2007
Hemmateenejad, B.; Jawadnia, K.; Elyasi, M.,
Quantitative structure - retention relationship for the Kovats retention indices of a large set of terpenes: a comdined data splitting-feature selection strategy,
Anal. Chim. Acta, 2007, 592, 1, 72-81, https://doi.org/10.1016/j.aca.2007.04.009
. [all data]
Jerkovic, Tuberso, et al., 2010
Jerkovic, I.; Tuberso, C.I.G.; Gugic, M.; Bubalo, D.,
Composition of Sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compounds,
Molecules, 2010, 15, 9, 6375-6385, https://doi.org/10.3390/molecules15096375
. [all data]
Takeoka, Hobbs, et al., 2010
Takeoka, G.R.; Hobbs, C.; Byeoung-Soo, P.,
Volatile constituents of the aerial parts of Salvia apiana Jepson,
J. Essential Oil. Res., 2010, 22, 3, 241-244, https://doi.org/10.1080/10412905.2010.9700314
. [all data]
Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L.,
Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy,
Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806
. [all data]
Vagionas, Graikou, et al., 2007
Vagionas, K.; Graikou, K.; Ngassapa, O.; Runyoro, D.; Chinou, I.,
Composition and antimicrobial activity of the essential oils of three Satureja species growing in Tansania,
Food Chem., 2007, 103, 2, 319-324, https://doi.org/10.1016/j.foodchem.2006.07.051
. [all data]
Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M.,
Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily,
Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585
. [all data]
Tellez, Khan, et al., 2004
Tellez, M.R.; Khan, I.A.; Schaneberg, B.T.; Crockett, S.L.; Rimando, A.M.; Kobaisy, M.,
Steam distillation-solid-phase microextraction for the detection of Ephedra sinica in herbal preparations,
J. Chromatogr. A, 2004, 1025, 1, 51-56, https://doi.org/10.1016/S0021-9673(03)01035-5
. [all data]
Afsharypuor and Jahromy, 2003
Afsharypuor, S.; Jahromy, M.M.,
Constituents of the essential oil from Tanacetum lingulatum (Boiss.) Bornm.,
J. Essent. Oil Res., 2003, 15, 2, 74-76, https://doi.org/10.1080/10412905.2003.9712069
. [all data]
Senatore and Bruno, 2003
Senatore, F.; Bruno, M.,
Composition of the essential oil of Pallenis spinosa (L.) Cass. (Asteraceae),
Flavour Fragr. J., 2003, 18, 3, 195-197, https://doi.org/10.1002/ffj.1180
. [all data]
Ebrahimi and Hadjmohammadi, 2006
Ebrahimi, P.; Hadjmohammadi, M.R.,
Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN,
QSAR Comb. Sci., 2006, 25, 10, 836-845, https://doi.org/10.1002/qsar.200530145
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
David, Scanlan, et al., 2002
David, F.; Scanlan, F.; Sandra, P.; Szelewski, M.,
Analysis of essential oil compounds using retention time locked methods and retention time databases, 2002, retrieved from http://www.chem.agilent.com. [all data]
Marlatt, Ho, et al., 1992
Marlatt, C.; Ho, C.-T.; Chien, M.,
Studies of aroma constituents bound as glycosides in tomato,
J. Agric. Food Chem., 1992, 40, 2, 249-252, https://doi.org/10.1021/jf00014a016
. [all data]
Fagan, Kepner, et al., 1982
Fagan, G.L.; Kepner, R.E.; Webb, A.D.,
Additional volatile components of Palomino film sherry,
Am. J. Enol. Vitic, 1982, 33, 1, 47-50. [all data]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Shu and Shen, 2008
Shu, N.; Shen, H.,
Aroma-impact compounds in Lysimachia foenum-graecum extracts,
Flavour Fragr. J., 2008, 24, 1, 1-6, https://doi.org/10.1002/ffj.1908
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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