6-Methyl-3,5-heptadiene-2-one
- Formula: C8H12O
- Molecular weight: 124.1803
- IUPAC Standard InChI: InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3
- IUPAC Standard InChIKey: KSKXSFZGARKWOW-UHFFFAOYSA-N
- CAS Registry Number: 1604-28-0
- 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. - Stereoisomers:
- Other names: 6-Methyl-3,5-heptadien-2-one; 6-Methyl-3,5-heptadienone-2; 3,5-Heptadien-2-one, 6-methyl-; 2-methyl-2,4-heptadien-6-one; 6-Methylhepta-3,5-dien-2-one; 6-Methyl-hepta-3,5-diene-2-one
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
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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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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 | 134046 |
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 | HP-5MS | 1110. | Jalali-Heravi, Zekavat, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 1088. | Mevy, Bessiere, et al., 2006 | 25. m/0.2 mm/0.15 μm, He, 60. C @ 3. min, 3. K/min; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Petro | 1074.9 | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | DB-Petro | 1074.9 | Pang T., Zhu S., et al., 2007 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 270. C |
| Capillary | HP-5MS | 1106.9 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 80. C; Tend: 290. C |
| Capillary | HP-5MS | 1106.5 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 290. C |
| Capillary | HP-5MS | 1106.3 | Zhao, Liang, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 80. C; Tend: 290. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1107.3 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1582. | Shimoda, Shigematsu, et al., 1995 | 60. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 230. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1107. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | DB-5 | 1100. | Pino, Marbot, et al., 2006 | 30. m/0.25 mm/0.25 μm, Hydrogen, 70. C @ 4. min, 4. K/min; Tend: 280. C |
| Capillary | DB-5 | 1105. | Pino, Marbot, et al., 2006 | 30. m/0.25 mm/0.25 μm, Hydrogen, 70. C @ 4. min, 4. K/min; Tend: 280. C |
| Capillary | Optima-1 | 1084. | Brun, Bessière, et al., 2001 | 25. m/0.20 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; Tend: 250. C |
| Capillary | Optima-1 | 1085. | de Beck, Bessière, et al., 2000 | 25. m/0.20 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; Tend: 250. C |
| Capillary | DB-1 | 1074. | Buttery, Teranishi, et al., 1990 | He, 30. C @ 25. min, 4. K/min, 200. C @ 5. min; Column length: 60. m; Column diameter: 0.25 mm |
| Capillary | DB-1 | 1076. | 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 | 1073. | 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 | 1086. | 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 | 1083. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1064. | Albano, Lima, et al., 2012 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 45 0C 3 0C/min -> 175 0C 15 0C/min -> 300 0C (10 min) |
| Capillary | SLB-5 MS | 1102. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SLB-5 MS | 1108. | Mondello, 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1107. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1111. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | DB-1 | 1076. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
| Capillary | DB-1 | 1076. | Ciccioli, Brancaleoni, et al., 1993 | 60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1596. | Rawat, Gulati, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 70. C @ 4. min, 4. K/min, 220. C @ 5. min |
| Capillary | Innowax | 1604. | Kaya, Baser, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min; Tend: 220. C |
| Capillary | Carbowax 20M | 1590. | Buttery, Parker, et al., 1981 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 1602. | Baser, Demirci, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C |
| Capillary | HP-Innowax FSC | 1602. | Suleimenov Y.M., Atazhanova G.A., et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 60(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP Innowax FSP | 1602. | Altintas, Kose, et al., 2004 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP-Innowax FSC | 1602. | Klika, Demirci, et al., 2004 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax FSC | 1602. | Baser, 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 FSC | 1602. | Demirci, Baser, 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 | 1602. | 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 | 1602. | 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 FSC | 1602. | Kivcak B., Mert T., et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax FSC | 1602. | Saglam, Gozler, et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP-Innowax | 1602. | Tabanca, Kirimer, et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | Innowax | 1604. | Baser, Özek, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
| Capillary | Innowax | 1604. | Baser, Kürkcüoglu, et al., 1998 | 60. m/0.25 mm/0.25 μm; 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.
Jalali-Heravi, Zekavat, et al., 2006
Jalali-Heravi, M.; Zekavat, B.; Sereshti, H.,
Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques,
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Mevy, Bessiere, et al., 2006
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Composition of the volatile oil from the leaves of Ximenia americana L.,
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Pang T., Zhu S., et al., 2007
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Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography,
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Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils,
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Aromatic Plants from Western Cuba VII. Composition of the Leaf Oil of Psidium wrightii KRug et Urb., Lantana involucrata L., Cinnamonum montanum (Sw.) Berchtold et J. Persl. and Caesalpinia violacea (Mill.) Standley,
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Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae),
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Volatile constituents from leaves and wood of Leea guineensis G. Don (Leeaceae) from Cameroon,
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Baser, Özek, et al., 2000
Baser, K.H.C.; Özek, T.; Demirci, B.; Duman, H.,
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Baser, Kürkcüoglu, et al., 1998
Baser, K.H.C.; Kürkcüoglu, M.; Aytac, Z.,
Composition of the essential oil of Salvia euphratica Montbret ex Bentham var. euphratica from Turkey,
Flavour Fragr. J., 1998, 13, 1, 63-64, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<63::AID-FFJ694>3.0.CO;2-Z
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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