3-Octen-2-one, (E)-
- Formula: C8H14O
- Molecular weight: 126.1962
- IUPAC Standard InChI: InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
- IUPAC Standard InChIKey: ZCFOBLITZWHNNC-VOTSOKGWSA-N
- CAS Registry Number: 18402-82-9
- 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: trans-3-Octen-2-one; E-3-Octen-2-one; (E)-Oct-3-en-2-one; 3(E),3-Octen-2-one
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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 | FOOD RESEARCH REPORT 122, K.E. MURRAY & COLLEAGUES, DIV OF FOOD RESEARCH, CSIRO, AUSTRALIA |
| NIST MS number | 53599 |
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
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1411. | Shiratsuchi, Shimoda, et al., 1994 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5 MS | 1032. | Liu, Lu, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 3. min, 5. K/min, 250. C @ 3. min |
| Capillary | HP-5 MS | 1031. | 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 | 1034. | Dhanda, Pegg, et al., 2003 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 2. min, 5. K/min, 280. C @ 4. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5 MS | 1040. | Liu, Lu, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-5 | 1036. | Splivallo, Bossi, et al., 2007 | He; Program: 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1396. | Kobayashi, Tsuda, et al., 1995 | He, 60. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | Carbowax 20M | 1392. | Kawakami, Kobayashi, et al., 1993 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
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.
Shiratsuchi, Shimoda, et al., 1994
Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y.,
Volatile flavor compounds in spray-dried skim milk powder,
J. Agric. Food Chem., 1994, 42, 4, 984-988, https://doi.org/10.1021/jf00040a028
. [all data]
Liu, Lu, et al., 2011
Liu, S.; Lu, S.; Su, Y.; Guo, Y.,
Analysis of volatile compounds in Radix Bupleuri injection by GC-MS-MS,
Chromatographia, 2011, 74, 5-6, 497-502, https://doi.org/10.1007/s10337-011-2082-7
. [all data]
Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R.,
Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168
. [all data]
Dhanda, Pegg, et al., 2003
Dhanda, J.S.; Pegg, R.B.; Shand, P.J.,
Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003, retrieved from http://www.agr.gov.sk.ca/afif/Projects/19980016.pdf. [all data]
Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030
. [all data]
Kobayashi, Tsuda, et al., 1995
Kobayashi, A.; Tsuda, Y.; Hirata, N.; Kubota, K.; Kitamura, K.,
Aroma constituents of soybean [Glycine max (L.) Merril] milk lacking lipoxygenase isozymes,
J. Agric. Food Chem., 1995, 43, 9, 2449-2452, https://doi.org/10.1021/jf00057a025
. [all data]
Kawakami, Kobayashi, et al., 1993
Kawakami, M.; Kobayashi, A.; Kator, K.,
Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process,
J. Agric. Food Chem., 1993, 41, 4, 633-636, https://doi.org/10.1021/jf00028a023
. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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