Isophorone
- Formula: C9H14O
- Molecular weight: 138.2069
- IUPAC Standard InChI: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
- IUPAC Standard InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
- CAS Registry Number: 78-59-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: 2-Cyclohexen-1-one, 3,5,5-trimethyl-; α-Isophoron; α-Isophorone; Isoacetophorone; Isoforon; Isophoron; 3,5,5-Trimethyl-2-cyclohexenone; 3,5,5-Trimethylcyclohexen-2-one-1; 3,5,5-Trimethylcyclohex-2-enone; Isoforone; Izoforon; NCI-C55618; 1,1,3-Trimethyl-3-cyclohexene-5-one; 3,5,5-Trimethyl-2-cyclohexen-1-on; 3,5,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-Trimethyl-2-cyclohexene-1-one; 3,5,5-Trimetil-2-cicloesen-1-one; 3,3,5-Trimethyl-2-cyclohexen-1-one; 3,5,5-trimethylcyclohex-2-en-1-one; NSC 403657
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
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 | RTX-1 | HP-5MS | DB-5 | CP Sil 5 CB | DB-1 |
| Column length (m) | 60. | 30. | 30. | 60. | 30. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 60. | 60. | 40. |
| Tend (C) | 220. | 250. | 240. | 280. | 325. |
| Heat rate (K/min) | 2. | 4. | 3. | 3. | 3. |
| Initial hold (min) | 2. | 10. | |||
| Final hold (min) | 20. | 20. | 60. | ||
| I | 1094. | 1118. | 1120. | 1086. | 1080.7 |
| Reference | Cozzani, Muselli, et al., 2005 | Pino, Mesa, et al., 2005 | Flamini, Cioni, et al., 2003 | Pino, Almora, et al., 2003 | Sun and Stremple, 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | BPX-5 | BPX-5 | BPX-5 | BPX-5 | CP Sil 5 CB |
| Column length (m) | 50. | 50. | 50. | 50. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.4 |
| Tstart (C) | 35. | 35. | 35. | 35. | 60. |
| Tend (C) | 250. | 250. | 250. | 250. | 280. |
| Heat rate (K/min) | 4. | 4. | 4. | 4. | 3. |
| Initial hold (min) | 3. | 3. | 3. | 3. | 10. |
| Final hold (min) | 10. | 10. | 10. | 10. | 60. |
| I | 1138. | 1144. | 1137. | 1138. | 1090. |
| Reference | Oruna-Concha, Duckham, et al., 2001 | Oruna-Concha, Duckham, et al., 2001 | Oruna-Concha, Duckham, et al., 2001 | Oruna-Concha, Duckham, et al., 2001 | Pino and Marbot, 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SE-54 | BPX-5 | SE-54 | SE-54 | BP-1 |
| Column length (m) | 25. | 50. | 25. | 25. | 12. |
| Carrier gas | He | H2 | H2 | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.31 | 0.32 | 0.31 | 0.31 | |
| Phase thickness (μm) | 0.50 | ||||
| Tstart (C) | 35. | 40. | 35. | 35. | 40. |
| Tend (C) | 230. | 280. | 250. | 250. | 240. |
| Heat rate (K/min) | 4. | 4. | 4. | 4. | 4. |
| Initial hold (min) | 3. | 3. | 3. | 2. | |
| Final hold (min) | 10. | 75. | |||
| I | 1128.05 | 1080. | 1124. | 1126. | 1082. |
| Reference | Yin, Xiu, et al., 2001 | Aaslyng, Elmore, et al., 1998 | Li, Wang, et al., 1998 | Li, Wang, et al., 1998 | Tan, Wilkins, et al., 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | SPB-1 | SPB-1 |
| Column length (m) | 60. | 60. |
| Carrier gas | He | He |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 |
| Tstart (C) | 35. | 35. |
| Tend (C) | 235. | 235. |
| Heat rate (K/min) | 2. | 2. |
| Initial hold (min) | 10. | 10. |
| Final hold (min) | 40. | 40. |
| I | 1086. | 1086. |
| Reference | Huang, Bruechert, et al., 1987 | Huang, Bruechert, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Cozzani, Muselli, et al., 2005
Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J.,
Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica,
Flavour Fragr. J., 2005, 20, 4, 436-441, https://doi.org/10.1002/ffj.1463
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Flamini, Cioni, et al., 2003
Flamini, G.; Cioni, P.L.; Morelli, I.; Ceccarini, L.; Andolfi, L.; Macchia, M.,
Composition of the essential oil of Medicago marina L. from the coastal dunes of Tuscany, Italy,
Flavour Fragr. J., 2003, 18, 5, 460-462, https://doi.org/10.1002/ffj.1253
. [all data]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Oruna-Concha, Duckham, et al., 2001
Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M.,
Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking,
J. Agric. Food Chem., 2001, 49, 5, 2414-2421, https://doi.org/10.1021/jf0012345
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Yin, Xiu, et al., 2001
Yin, W.; Xiu, Z.; Aijin, H.,
Analysis of the volatile components in trogopterorum feces by capillary gas chromatography and gas chromatography/mass spectrometry,
Fenxi Huaxue, 2001, 29, 2, 195-198. [all data]
Aaslyng, Elmore, et al., 1998
Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy,
J. Agric. Food Chem., 1998, 46, 12, 5225-5231, https://doi.org/10.1021/jf9806816
. [all data]
Li, Wang, et al., 1998
Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y.,
Capillary gas chromatographic analysis of volatile components in goat feces,
Fenxi Huaxue, 1998, 26, 8, 935-939. [all data]
Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K.,
Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey,
J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004
. [all data]
Huang, Bruechert, et al., 1987
Huang, T.-C.; Bruechert, L.J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Effect of lipids and carbohydrates on thermal generation of volatiles from commercial zein,
J. Agric. Food Chem., 1987, 35, 6, 985-990, https://doi.org/10.1021/jf00078a030
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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