Acetophenone
- Formula: C8H8O
- Molecular weight: 120.1485
- IUPAC Standard InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
- CAS Registry Number: 98-86-2
- 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. - Isotopologues:
- Other names: Ethanone, 1-phenyl-; Acetophenon; Benzoyl methide; Hypnon; Hypnone; Methyl phenyl ketone; Phenyl methyl ketone; 1-Phenylethanone; Acetylbenzene; 1-Phenyl-1-ethanone; Ketone, methyl phenyl-; USAF EK-496; Acetofenon; Benzene, acetyl-; Dymex; Rcra waste number U004; Acetylbenzol; NSC 7635; Phenylethanone; 1-phenylethanone (acetophenone)
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Normal alkane RI, non-polar column, custom temperature program
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | Siloxane, 5 % Ph | HP-5 MS | VF-5 MS |
Column length (m) | 30. | 30. | |||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | |||
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | not specified | not specified | not specified | 60 0C (1 min) 10 0C -> 180 0C (1 min) 20 0C/min -> 280 0C (15 min) | not specified |
I | 1076. | 1076. | 1069. | 1066. | 1072. |
Reference | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | VOC BinBase, 2012 | Chu, Liu, et al., 2011 | Liu, Lu, et al., 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Packed | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxane, 5 % phenyl | DB-5 | DB-5 | SE-30 | CP-Sil 8 CB |
Column length (m) | 30. | 30. | 1.5 | 30. | |
Carrier gas | Helium | Nitrogen | Helium | ||
Substrate | Inerton N (80-100 mesh) | ||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.25 | ||||
Program | not specified | not specified | not specified | not specified | Multi-rise program |
I | 1069. | 1065. | 1065. | 1041. | 1069. |
Reference | Skogerson, Wohlgemuth, et al., 2011 | Yusuf and Bewaji, 2011 | Yusuf and Bewaji, 2011, 2 | Zenkevich and Ivleva, 2011 | Di Giusto, Bessiere, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | HP-5 | ZB-5 | DB-5 | SLB-5 MS |
Column length (m) | 30. | 25. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Hydrogen | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.17 | 0.25 | 0.25 | 0.25 |
Program | not specified | 60 0C (5 min) 4 0C/min -> 220 0C 11 0C/min -> 280 0C | 45 0C 3 0C/min -> 230 0C (10 min) 10 0C/min -> 270 0C (21 min) | 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min) | 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) |
I | 1065. | 1075. | 1094. | 1065. | 1068. |
Reference | Pino, Marquez, et al., 2010 | Maggi, Bilek, et al., 2009 | de Simon, Estruelas, et al., 2009 | de Albuquerque, Alves, et al., 2008 | Costa, De Fina, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SLB-5 MS | HP-5 | HP-5 | DB-5 MS | DB-5 MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) | not specified | 50 0C (2.8 min) 5.5 0C/min -> 140 0C (1 min) 4.5 oC/min -> 220 0C -> 225 0C (2 min) 3.4 0C/min -> 265 0C (5 min) | 50 0C (2.8 min) 5.5 0C/min -> 140 0C (1 min) 4.5 oC/min -> 220 0C -> 225 0C (2 min) 3.4 0C/min -> 265 0C (5 min) |
I | 1059. | 1066. | 1062. | 1034. | 1064. |
Reference | Costa, De Fina, et al., 2008 | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 | Zhu, Li, et al., 2008 | Zhu, Li, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 MS | HP-5 | DB-5 MS | HP-5 | CP-Sil 5 CB |
Column length (m) | 30. | 30. | 60. | 50. | |
Carrier gas | Helium | He | Helium | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 1.0 | 1.20 | |
Program | 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) | 40 0C (2 min) 110 0C (2 min) 3 0C/min -> 170 0C (2 min) 4 0C/min -> 220 0C (2 min) 10 0C/min -> 260 0C (5 min) | 40 0C (2 min) 6 0C/min -> 100 0C 4 0C/min -> 180 0C 8 0C/min -> 250 0C (12 min) | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 1345 0C 3 0C/min -> 250 0C |
I | 1078. | 1055. | 1063. | 1064. | 1036. |
Reference | Cajka, Hajslova, et al., 2007 | Dou, Li, et al., 2007 | Liu, Xu, et al., 2007 | Splivallo, Bossi, et al., 2007 | Bailly, Jerkovic, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | Ultra-2 | OV-101 | BP-5 | HP-5 MS |
Column length (m) | 50. | 25. | 30. | 30. | |
Carrier gas | He | H2 | He | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 1.2 | 0.33 | 1. | 0.25 | |
Program | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C | not specified | not specified | 40C(2min) => 4C/min => 150C => 8C/min => 250C (15min) | 40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C |
I | 1036. | 1065. | 1043. | 1073. | 1060. |
Reference | Bailly, Jerkovic, et al., 2006, 2 | Ceva-Antunes, Bizzo, et al., 2006 | Ebrahimi and Hadjmohammadi, 2006 | Helsper, Bücking, et al., 2006 | Schmidt, Noletto, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5 | RTX-5 | Polydimethyl siloxane with 5 % Ph groups | CP Sil 5 CB | HP-5 |
Column length (m) | 30. | 30. | 50. | 50. | |
Carrier gas | N2 | N2 | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 1.2 | 1.05 | |
Program | not specified | not specified | not specified | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C(30min) | 40C(10min) => 5C/min => 200C => 20C/min => 250C(5min) |
I | 1065. | 1065. | 1062. | 1037. | 1077. |
Reference | Ádámová, Orinák, et al., 2005 | Ádámová, Orinák, et al., 2005 | Pino, Marbot, et al., 2005 | Counet, Ouwerx, et al., 2004 | Garcia-Estaban, Ansorena, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | DB-1 | HP-5 | SPB-5 | Methyl phenyl siloxane (not specified) |
Column length (m) | 30. | 50. | 60. | ||
Carrier gas | H2 | He | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.25 | 1.05 | 0.25 | ||
Program | not specified | 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min) | not specified | 50 0C (3 min) 4 0C/min -> 200 0C 8 0C/min -> 240 0C (5 min) | not specified |
I | 1048. | 1077. | 1072.4 | 1076. | 1074. |
Reference | Vinogradov, 2004 | Alves and Franco, 2003 | David, Scanlan, et al., 2002 | Lee and Kim, 2002 | Poligne, Collignan, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | CP Sil 5 CB | DB-1 | Methyl Silicone | SE-54 |
Column length (m) | 50. | 60. | 25. | ||
Carrier gas | He | N2 | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.31 | ||
Phase thickness (μm) | 0.25 | ||||
Program | not specified | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | 40 0C (10 min) 40 - 80 0C at 2 0C/min 80 - 200 0C at 5 0C/min 200 0C (10 min) | not specified | not specified |
I | 1067. | 1043. | 1091. | 1041. | 1060. |
Reference | N/A | Guyot, Scheirman, et al., 1999 | Yen and Lin, 1999 | Zenkevich, 1999 | Ding, Deng, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | CP Sil 5 CB | HP-1 | CP Sil 5 CB | Polydimethyl siloxanes |
Column length (m) | 25. | 50. | 25. | 25. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.31 | 0.32 | 0.32 | ||
Phase thickness (μm) | 1.2 | 0.39 | |||
Program | not specified | 30C => 55C/min => 85C => 1C/min => 145C => 3C/min => 250C | not specified | not specified | not specified |
I | 1061. | 1045. | 1030. | 1045. | 1041. |
Reference | Ding, Deng, et al., 1998 | Guyot, Bouseta, et al., 1998 | Ong, Acree, et al., 1998 | Weyerstahl, Marschall, et al., 1998 | Zenkevich and Chupalov, 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxanes | DB-1 | Methyl Silicone | DB-1 | SE-30 |
Column length (m) | 100. | 60. | 60. | ||
Carrier gas | N2 | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.5 | ||||
Program | not specified | not specified | not specified | not specified | 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min) |
I | 1041. | 1031. | 1038. | 1031. | 1032. |
Reference | Zenkevich and Chupalov, 1996 | Hathcock and Bertsch, 1993 | Grundschober, 1991 | Binder and Flath, 1989 | Ibrahim and Suffet, 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | methyl silicone oil with 5% Igepal | methyl silicone oil with 5% Igepal | Polydimethyl siloxanes | DB-1 | DB-1 |
Column length (m) | 150. | 150. | 30. | 30. | |
Carrier gas | H2 | H2 | |||
Substrate | |||||
Column diameter (mm) | 0.75 | 0.75 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | not specified | not specified | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
I | 1056. | 1061. | 1065. | 1026. | 1027. |
Reference | Schultz, Flath, et al., 1988 | Schultz, Flath, et al., 1988 | Schutz and Wollrab A., 1988 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-101 |
Column length (m) | |
Carrier gas | |
Substrate | |
Column diameter (mm) | |
Phase thickness (μm) | |
Program | not specified |
I | 1048. |
Reference | Shibamoto, 1987 |
Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
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VOC BinBase, 2012
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The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
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Composition and toxicity of Chinese Dracocephalum moldavica (Labiatae) essential oil against two grain storage insects,
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Analysis of volatile compounds in Radix Bupleuri injection by GC-MS-MS,
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Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J.,
Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham,
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Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
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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]
Lee and Kim, 2002
Lee, D.-S.; Kim, N.-S.,
Identification of fragrances from chestnut blossom by gas chromatography-ion trap mass spectrometry,
Bull. Korean Chem. Soc., 2002, 23, 11, 1647-1650, https://doi.org/10.5012/bkcs.2002.23.11.1647
. [all data]
Poligne, Collignan, et al., 2002
Poligne, I.; Collignan, A.; Trystram, G.,
Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork,
Food Eng. Physical Properties, 2002, 67, 8, 2976-2986. [all data]
Guyot, Scheirman, et al., 1999
Guyot, C.; Scheirman, V.; Collin, S.,
Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea,
Food Chem., 1999, 64, 1, 3-11, https://doi.org/10.1016/S0308-8146(98)00122-8
. [all data]
Yen and Lin, 1999
Yen, G.-C.; Lin, H.-T.,
Changes in volatile flavor components of guava juice with high-pressure treatment and heat processing and during storage,
J. Agric. Food Chem., 1999, 47, 5, 2082-2087, https://doi.org/10.1021/jf9810057
. [all data]
Zenkevich, 1999
Zenkevich, I.G.,
Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues,
Zh. Struct. Khim., 1999, 40, 1, 121-130. [all data]
Ding, Deng, et al., 1998
Ding, Q.; Deng, Y.; Sun, Y.; Huagn, A.; Sun, Y.,
Analysis of volatile components in ox feces by capillary gas chromatography,
Beijing Daxue Xuebao Ziran Kexueban, 1998, 34, 6, 720-725. [all data]
Guyot, Bouseta, et al., 1998
Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S.,
Floral origin markers of chestnut and lime tree honeys,
J. Agric. Food Chem., 1998, 46, 2, 625-633, https://doi.org/10.1021/jf970510l
. [all data]
Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
. [all data]
Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H.,
Constituents of commercial Labdanum oil,
Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I
. [all data]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]
Hathcock and Bertsch, 1993
Hathcock, S.; Bertsch, W.,
Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation,
J. Hi. Res. Chromatogr., 1993, 16, 11, 651-659, https://doi.org/10.1002/jhrc.1240161106
. [all data]
Grundschober, 1991
Grundschober, F.,
The identification of individual components in flavourings and flavoured foods,
Z. Lebensm. Unters. Forsch., 1991, 192, 6, 530-534, https://doi.org/10.1007/BF01202508
. [all data]
Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034
. [all data]
Ibrahim and Suffet, 1988
Ibrahim, E.A.; Suffet, I.H.,
Freon FC-113, an Alternative to Methylene Chloride for Liquid-Liquid Extraction of Trace Organics from Chlorinated Drinking Water,
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. [all data]
Schultz, Flath, et al., 1988
Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E.,
Coyote estrous urine volatiles,
J. Chem. Ecol., 1988, 14, 2, 701-712, https://doi.org/10.1007/BF01013917
. [all data]
Schutz and Wollrab A., 1988
Schutz, H.; Wollrab A.,
The significance of the retention index in toxicologic analysis II,
Pharmazie in unzerer Zeit, 1988, 17, 4, 97-101. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Shibamoto, 1987
Shibamoto, T.,
Retention Indices in Essential Oil Analysis
in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]
Notes
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