Benzeneacetaldehyde
- Formula: C8H8O
- Molecular weight: 120.1485
- IUPAC Standard InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N
- CAS Registry Number: 122-78-1
- 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: Acetaldehyde, phenyl-; α-Tolualdehyde; α-Toluic aldehyde; Hyacinthin; Phenylacetaldehyde; Phenylacetic aldehyde; Phenylethanal; 2-Phenylethanal; 2-Phenylacetaldehyde; Benzacetaldehyde; Benzenacetaldehyde; Benzylcarboxaldehyde; NSC 406309; phenylacetalaldehyde; phenylacetadehyde
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Van Den Dool and Kratz 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 | HP-5MS | DB-5 | SPB-5 | SE-54 | DB-5 |
Column length (m) | 30. | 30. | 25. | 30. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.53 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 1.5 | 0.25 | 0.25 | |
Program | 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) | not specified | 40C(1min) => 6C/min => 180C => 20C/min => 280C | 40C(1min) => 40C/min => 60C(1min) => 4C/min => 140C => 20C/min => 240C(5min) | 40C(3min) => 3C/min => 180C => 10C/min => 260C(2min) |
I | 1045.6 | 1050. | 1053. | 1039. | 1030. |
Reference | Andriamaharavo, 2014 | Escudero, Campo, et al., 2007 | Majcher and Jelen, 2007 | Frauendorfer and Schieberle, 2006 | Moon, Cliff, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | SE-54 | DB-5MS | DB-5MS | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.5 | |
Program | 40C(2min) => 4C/min => 220C => 20C/min => 280C | 40C(2min) => 6C/min => 150C => 20C/min => 230C | 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min) | 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min) | not specified |
I | 1040. | 1038. | 1062. | 1062. | 1045. |
Reference | Sampaio and Nogueira, 2006 | Schuh and Schieberle, 2006 | Varlet V., Knockaert C., et al., 2006 | Varlet V., Knockaert C., et al., 2006 | Campo, Ferreira, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | DB-5 | DB-5 | DB-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | 50. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 1. | 0.5 |
Program | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 40C(1min) => 6C/min => 180C => 20C/min => 280C | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 40C(3min) => 10C/min => 60C =3C/min => 150C => 20C/min => 250C (5min) |
I | 1043. | 1053. | 1043. | 1022. | 1052. |
Reference | Fritsch and Schieberle, 2005 | Majcher and Jelén, 2005 | Wang, Finn, et al., 2005 | Wang, Finn, et al., 2005 | Boué, Shih, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | CP Sil 8 CB | DB-5 | DB-5MS |
Column length (m) | 30. | 25. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40C(1min) => 40C/min => 50C(2min) => 6C/min => 240C | 35C (2min) => 40C/min => 50C (2min) => 4C/min => 240C (10min) | 0C => rapidly => 40C(8min) => 4C/min => 250C(10min) | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) | 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) |
I | 1040. | 1042. | 1052. | 1043. | 1037. |
Reference | Jezussek, Juliano, et al., 2002 | Kirchhoff and Schieberle, 2002 | Oruna-Concha, Bakker, et al., 2002 | Beaulieu and Grimm, 2001 | Boulanger and Crouzet, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | DB-5 | CP Sil 8 CB | CP-Sil8 | DB-5 |
Column length (m) | 60. | 25. | 60. | 60. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 0C => rapidly => 40C(8min) => 4C/min => 250C(10min) | 35C(2min) => 40C/min => 50C(2min) => 4C/min => 240C(10min) | 40C(2min) => 4C/min => 200C => 10C/min => 250C(15min) | 40C(2min) => 4C/min => 200C => 10C/min => 250C (15min) | 35C(2min) => 40C/min => 60C (2min) => 4C/min => 240C |
I | 1054. | 1042. | 1063. | 1063. | 1041. |
Reference | Duckham, Dodson, et al., 2001 | Kirchhoff and Schieberle, 2001 | Martin and Ames, 2001 | Martin and Ames, 2001, 2 | Rychlik and Bosset, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil 8CB-MS | DB-5 | SE-54 | SE-54 | SE-54 |
Column length (m) | 60. | 50. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.25 |
Program | 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C | oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C (5min) => 10C/min => 230C (5min) | 35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 230C (10min) | 35C (2min) => 40C/min => 50C => 4C/min => 230C (10min) |
I | 1054. | 1069. | 1047. | 1050. | 1040. |
Reference | Elmore, Mottram, et al., 2000 | Parker, Hassell, et al., 2000 | Tairu, Hofmann, et al., 2000 | Buettner and Schieberle, 1999 | Derail, Hofmann, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BPX-5 | SE-54 | BPX-5 | SE-54 | SE-54 |
Column length (m) | 50. | 60. | 50. | 25. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.25 | 0.5 | 0.5 | 0.25 |
Program | 0C(5min) => 40C/min => 40C(2min) => 4C/min => 280C | 40C(2min) => 5C/min => 70C(2min) => 6C/min => 250C(10min) | OC (5min) => 60C/min => 60C(5min) => 4C/min => 250C | 35C (2min) => 4C/min => 150C => 10C/min => 240C | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10 min) |
I | 1061. | 1047. | 1064. | 1040. | 1047. |
Reference | Elmore, Mottram, et al., 1999 | Mutti and Grosch, 1999 | Bredie, Mottram, et al., 1998 | Fickert and Schieberle, 1998 | Hinterholzer, Lemos, 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 | SE-54 | SE-54 | SE-52 | DB-5 |
Column length (m) | 30. | 30. | 30. | 60. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.40 | 1. | |
Program | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | 35C (2min) => 40C/min => 50C (2min) => 4C/min => 250C (10min) | 40C (2min) => 40C/min => 50C (2min) => 240C (10min) | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) | 35C (2min) => 40C/min => 50C (1min) => 6C/min => 250C (10min) |
I | 1050. | 1045. | 1047. | 1044. | 1046. |
Reference | Hinterholzer and Schieberie, 1998 | Kubícková and Grosch, 1997 | Münch, Hofmann, et al., 1997 | Mondello, Dugo, et al., 1995 | Triqui and Reineccius, 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | SE-54 | SE-54 | DB-5 | HP-1 |
Column length (m) | 30. | 30. | 30. | 50. | |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.3 | 0.3 | 1.0 | 1.05 | |
Program | 35C (2min) => 40C/min => 50C (1min) => 6C/min => 250C (10min) | 35C (2min) => 40 C/min => 50C (1min) => 6C/min => 250C | 35C (2min) => 40 C/min => 50C (1min) => 6C/min => 250C | 5 0C (0.5 min) -> (1 min) 60 0C (5 min) 4 0C/min -> 250 0C | 20C(0.5min) => 60C => 4C/min => 250C |
I | 1052. | 1044. | 1052. | 1043. | 1019. |
Reference | Triqui and Reineccius, 1995 | Triqui and Reineccius, 1995, 2 | Triqui and Reineccius, 1995, 2 | Beal and Mottram, 1994 | Sing, Smadja, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Escudero, Campo, et al., 2007
Escudero, A.; Campo, E.; Fariña, L.; Cacho, J.; Ferreira, V.,
Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines,
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Majcher and Jelen, 2007
Majcher, M.A.; Jelen, H.H.,
Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks,
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Frauendorfer and Schieberle, 2006
Frauendorfer, F.; Schieberle, P.,
Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations,
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Moon, Cliff, et al., 2006
Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y.,
Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry,
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Sampaio and Nogueira, 2006
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Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity,
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Schuh and Schieberle, 2006
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Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion,
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Comparison of odor-active volatile compounds of fresh and smoked salmon,
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Campo, Ferreira, et al., 2005
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Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data,
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Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P.,
Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
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Majcher and Jelén, 2005
Majcher, M.A.; Jelén, H.H.,
Identification of potent odorants formed during the preparation of extruded potato snacks,
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Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
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Boué, Shih, et al., 2003
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Identification of volatile compounds in soybean at various developmental stages using solid phase microextraction,
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Kirchhoff and Schieberle, 2002
Kirchhoff, E.; Schieberle, P.,
Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays,
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Oruna-Concha, Bakker, et al., 2002
Oruna-Concha, M.J.; Bakker, J.; Ames, J.M.,
Comparison of the volatile components of two cultivars of potato cooked by boiling, conventional baking and microwave baking,
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
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Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
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Duckham, Dodson, et al., 2001
Duckham, S.C.; Dodson, A.T.; Bakker, J.; Ames, J.M.,
Volatile flavour components of baked potato flesh. A comparison of eleven potato cultivars,
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Kirchhoff and Schieberle, 2001
Kirchhoff, E.; Schieberle, P.,
Determination of key aroma compounds in the crumb of a three-stage sourdough rye bread by stable isotope dilution assays and sensory studies,
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Martin and Ames, 2001
Martin, F.L.; Ames, J.M.,
Formation of Strecker aldehydes and pyrazines in a fried potato model system,
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Martin and Ames, 2001, 2
Martin, F.L.; Ames, J.M.,
Comparison of flavor compounds of potato chips fried in palmolein and silicone fluid,
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Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
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Elmore, Mottram, et al., 2000
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D.,
The effects of diet and breed on the volatile compounds of cooked lamb,
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Parker, Hassell, et al., 2000
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Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours,
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Tairu, Hofmann, et al., 2000
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Studies on the key odorants formed by roasting of wild mango seeds (Irvingia gabonensis),
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Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P.,
Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden),
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Derail, Hofmann, et al., 1999
Derail, C.; Hofmann, T.; Schieberle, P.,
Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure,
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Elmore, Mottram, et al., 1999
Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D.,
Effect of the polyunsaturated fatty acid composition of beef muscle on the profile of aroma volatiles,
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Mutti and Grosch, 1999
Mutti, B.; Grosch, W.,
Potent odorants of boiled potatoes,
Nahrung, 1999, 43, 5, 302-306, https://doi.org/10.1002/(SICI)1521-3803(19991001)43:5<302::AID-FOOD302>3.0.CO;2-8
. [all data]
Bredie, Mottram, et al., 1998
Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E.,
Aroma volatiles generated during extrusion cooking of maize flour,
J. Agric. Food Chem., 1998, 46, 4, 1479-1487, https://doi.org/10.1021/jf9708857
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Fickert and Schieberle, 1998
Fickert, B.; Schieberle, P.,
Identification of the key odorants in barley malt (caramalt) using GC/MS techniques and odour dilution analyses,
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Hinterholzer, Lemos, et al., 1998
Hinterholzer, A.; Lemos, T.; Schieberle, P.,
Identification of the key odorants in raw French beans and changes during cooking,
Z. Lebensm. Unters. Forsch. A, 1998, 207, 3, 219-222, https://doi.org/10.1007/s002170050322
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Hinterholzer and Schieberie, 1998
Hinterholzer, A.; Schieberie, P.,
Identification of the most odour-active volatiles in fresh, hand-extracted juice of valencia late oranges by odour dilution techniques,
Flavour Fragr. J., 1998, 13, 1, 49-55, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<49::AID-FFJ691>3.0.CO;2-S
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Kubícková and Grosch, 1997
Kubícková, J.; Grosch, W.,
Evaluation of potent odorants of camembert cheese by dilution and concentration techniques,
Int. Dairy J., 1997, 7, 1, 65-70, https://doi.org/10.1016/S0958-6946(96)00044-1
. [all data]
Münch, Hofmann, et al., 1997
Münch, P.; Hofmann, T.; Schieberle, P.,
Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation,
J. Agric. Food Chem., 1997, 45, 4, 1338-1344, https://doi.org/10.1021/jf960658p
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Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Triqui and Reineccius, 1995
Triqui, R.; Reineccius, G.A.,
Changes in flavor profiles with ripening of anchovy (Engraulis encrasicholus),
J. Agric. Food Chem., 1995, 43, 7, 1883-1889, https://doi.org/10.1021/jf00055a024
. [all data]
Triqui and Reineccius, 1995, 2
Triqui, R.; Reineccius, G.A.,
Flavor development in the ripening of anchovy (Engraulis encrasicholus L.),
J. Agric. Food Chem., 1995, 43, 2, 453-458, https://doi.org/10.1021/jf00050a037
. [all data]
Beal and Mottram, 1994
Beal, A.D.; Mottram, D.S.,
Compounds contributing to the characteristic aroma of malted barley,
J. Agric. Food Chem., 1994, 42, 12, 2880-2884, https://doi.org/10.1021/jf00048a043
. [all data]
Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P.,
Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.),
J. Agric. Food Chem., 1992, 40, 4, 642-646, https://doi.org/10.1021/jf00016a024
. [all data]
Notes
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