3,5-Octadien-2-one
- Formula: C8H12O
- Molecular weight: 124.1803
- IUPAC Standard InChIKey: LWRKMRFJEUFXIB-UHFFFAOYSA-N
- CAS Registry Number: 38284-27-4
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: 3,5-Octadiene-2-one; Octa-3,5-dien-2-one; 3,5-Octadienone
- Information on this page:
- Options:
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
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 | TNO Volatile Compounds in Food - Chemical Concepts |
NIST MS number | 249231 |
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, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1052. | Mevy, Bessiere, et al., 2006 | 25. m/0.2 mm/0.15 μm, He, 60. C @ 3. min, 3. K/min; Tend: 220. C |
Capillary | DB-1 | 1063. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
Capillary | DB-1 | 1068. | Takeoka, Perrino, et al., 1996 | 60. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C |
Capillary | SE-30 | 1048. | Greenberg, 1981 | He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C |
Capillary | SE-30 | 1049. | Greenberg, 1981 | He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C |
Capillary | SE-30 | 1070. | Greenberg, 1981 | He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C |
Capillary | SE-30 | 1071. | Greenberg, 1981 | He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C |
Capillary | SE-30 | 1048. | Greenberg, 1981, 2 | He, 70. C @ 2. min, 5. K/min, 170. C @ 5. min; Column length: 50. m; Column diameter: 0.5 mm |
Capillary | SE-30 | 1072. | Greenberg, 1981, 2 | He, 70. C @ 2. min, 5. K/min, 170. C @ 5. min; Column length: 50. m; Column diameter: 0.5 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1072. | Methven L., Tsoukka M., et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min |
Capillary | HP-5 | 1102. | Xian Q., Chen H., et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 220. C @ 20. min; Tstart: 50. C |
Capillary | HP-5MS | 1093. | Afsharypuor and Suleimany, 2002 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 275. C |
Capillary | CP Sil 8 CB | 1099. | Elmore, Campo, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Capillary | BPX-5 | 1081. | Oruna-Concha, Duckham, et al., 2001 | 50. m/0.32 mm/0.25 μm, He, 35. C @ 3. min, 4. K/min, 250. C @ 10. min |
Capillary | SPB-1 | 1067. | Huang, Bruechert, et al., 1987 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 2. K/min, 235. C @ 40. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 1098. | Varlet V., Knockaert C., et al., 2006 | 30. m/0.32 mm/0.5 μm, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min) |
Capillary | HP-5MS | 1081. | Bonaiti, Irlinger, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(8min) => 3C/min => 20C => 10C/min => 150C(10min) |
Capillary | DB-5MS | 1092. | Turchini, Giani, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 35C => 120C/min => 60C1.5C/min => 100C => 5C/min => 280C |
Capillary | HP-5 | 1076. | Engel, Baty, et al., 2002 | 30. m/0.25 mm/0.25 μm, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min) |
Capillary | CP-Sil 8CB-MS | 1099. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
Capillary | SE-54 | 1107. | Ullrich and Grosch, 1988 | Program: not specified |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1569. | Pozo-Bayon M.A., Ruiz-Rodriguez A., et al., 2007 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 4. K/min, 250. C @ 15. min |
Capillary | DB-Wax | 1567. | Pozo-Bayon M.A., Ruiz-Rodriguez A., et al., 2007 | 30. m/0.25 mm/0.5 μm, He, 40. C @ 5. min, 4. K/min, 250. C @ 15. min |
Capillary | DB-Wax | 1516. | Nielsen, Larsen, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min |
Capillary | DB-Wax | 1516. | Nielsen, Larsen, et al., 2004, 2 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 10. min, 6. K/min, 240. C @ 30. min |
Capillary | DB-Wax | 1516. | Nielsen, Larsen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 30. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1521. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Capillary | CP-Wax 52CB | 1518. | Verzera, Ziino, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 1074. | Sivadier, Ratel, et al., 2009 | 60. m/0.32 mm/1.00 μm, 40. C @ 5. min, 3. K/min, 230. C @ 10. min |
Capillary | MDN-5 | 1098. | Mildner-Szkudlarz, Jelen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 20. K/min, 280. C @ 1. min |
Capillary | SPB-1 | 1043. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | HP-5 | 1096. | Boylston and Viniyard, 1998 | 50. m/0.32 mm/0.52 μm, 35. C @ 15. min, 2. K/min, 250. C @ 45. min |
Capillary | OV-101 | 1056. | Misharina, Golovnya, et al., 1991 | 50. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 1040. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | DB-1 | 1040. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 1065. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | DB-1 | 1063. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Capillary | OV-101 | 1048. | del Rosario, de Lumen, et al., 1984 | He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C |
Capillary | OV-101 | 1072. | del Rosario, de Lumen, et al., 1984 | He, 0. C @ 1. min, 3. K/min; Column length: 50. m; Column diameter: 0.31 mm; Tend: 225. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | TR-5 MS | 1070. | Kurashov, Mitrukova, et al., 2014 | 15. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (3 min) 2 0C/min -> 60 0C (3 min) 2 0C/min -> 80 0C (3 min) 4 0C/min -> 120 0C (3 min) 5 0C/min -> 150 0C (3 min) 15 0C/min -> 240 0C (10 min) |
Capillary | HP-5 MS | 1098. | Xie, Sun, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C |
Capillary | HP-5 | 1069. | Dou, Li, et al., 2007 | 30. m/0.32 mm/0.25 μm, He; Program: 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) |
Capillary | HP-5MS | 1090. | Mallia, Escher, et al., 2007 | Program: not specified |
Capillary | MDN-5 | 1074. | Turchimi, Mentasti, et al., 2004 | 30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C (1 min) 120 0C/min -> 60 0C 2 0C/min -> 280 0C |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 1536. | Nebesny, Budryn, et al., 2007 | 30. m/0.32 mm/0.5 μm, N2, 35. C @ 5. min, 4. K/min, 320. C @ 45. min |
Capillary | Supelcowax-10 | 1521. | Vichi, Castellote, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
Capillary | HP-FFAP | 1505. | Preininger and Ullrich, 2001 | 50. m/0.32 mm/0.5 μm, 6. K/min, 230. C @ 15. min; Tstart: 35. C |
Capillary | Supelcowax-10 | 1531. | Girard and Durance, 2000 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 10. min, 4. K/min; Tend: 200. C |
Capillary | Carbowax 20M | 1536. | Xue, Ye, et al., 2000 | He, 60. C @ 2. min, 5. K/min, 190. C @ 20. min; Column length: 25. m; Column diameter: 0.3 mm |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Innowax | 1531. | Cajka, Riddellova, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (1 min) 5 oC/min -> 170 0C 10 0C/min -> 260 0C (1 min) |
Capillary | CP-Wax 52 CB | 1524. | Romeo, Verzera, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (5 min) 3 0C/min -> 150 0C 10 0C/min -> 240 0C |
Capillary | Innowax FSC | 1520. | Baser, Özek, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
Capillary | HP Innowax FSP | 1522. | Tasdemir, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C |
Capillary | HP Innowax FSP | 1522. | Tasdemir, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C |
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.
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Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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