β-Ocimene
- Formula: C10H16
- Molecular weight: 136.2340
- IUPAC Standard InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
- IUPAC Standard InChIKey: IHPKGUQCSIINRJ-UHFFFAOYSA-N
- CAS Registry Number: 13877-91-3
- 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: 1,3,6-Octatriene, 3,7-dimethyl-; Ocimene; 3,7-Dimethyl-1,3,6-octatriene; beta-Ocimene; 3,7-dimethylocta-1,3,6-triene
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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 | NIST Mass Spectrometry Data Center |
| NIST MS number | 342054 |
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-1 | 1043. | Allegrone, Belliardo, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min; Tend: 280. C |
| Capillary | HP-5 | 1050. | Juliani and Simon, 2002 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 1. min, 4. K/min, 200. C @ 15. min |
| Capillary | DB-5 | 1023. | Lopes, Kato, et al., 1999 | 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-5 | 1026. | Lopes, Kato, et al., 1999 | 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-1 | 1038. | Riu-Aumatell, Castellari, et al., 2004 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax | 1250. | Riu-Aumatell, Castellari, et al., 2004 | 30. m/0.25 mm/0.25 μm, 60. C @ 5. min, 3. K/min, 240. C @ 10. min |
| Capillary | DB-Wax | 1252. | Umano and Shibamoto, 1988 | 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Equity-5 | 1058. | Rocha, Coelho, et al., 2007 | 60. m/0.25 mm/1. μm, He, 40. C @ 1. min, 5. K/min, 260. C @ 15. min |
| Capillary | HP-5MS | 1027.6 | Zhao C.X., Li, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 80. C; Tend: 300. C |
| Capillary | DB-5 | 1050. | Agnihotri, Agarwal, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 90. C @ 2. min, 4. K/min; Tend: 220. C |
| Capillary | DB-1 | 1041. | Dob, Berramdane, et al., 2005 | 30. m/0.32 mm/0.25 μm, N2, 50. C @ 3. min, 2. K/min, 260. C @ 5. min |
| Capillary | DB-1 | 1032. | Brat, Rega, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 250. C @ 20. min; Tstart: 40. C |
| Capillary | HP-1 | 1029. | Cavalli, Fernandez, et al., 2003 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | HP-1 | 1024. | Cavalli, Fernandez, et al., 2003 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | HP-1 | 1031. | Cavalli, Fernandez, et al., 2003 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 5. min, 2. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 1044. | Karioti, Skaltsa, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 4. K/min; Tend: 280. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 1031. | Carasek and Pawliszyn, 2006 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C |
| Capillary | DB-1 | 1037. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-20M | 1235. | Maric, Jukic, et al., 2007 | 50. m/0.2 mm/0.2 μm, He, 70. C @ 4. min, 4. K/min, 180. C @ 15. min |
| Capillary | DB-Wax | 1233. | Osorio, Alarcon, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min |
| Capillary | FFAP | 1276. | Agnihotri, Agarwal, et al., 2005 | 20. m/0.25 mm/0.25 μm, He, 90. C @ 2. min, 4. K/min; Tend: 220. C |
| Capillary | PEG | 1247. | Dob, Berramdane, et al., 2005 | 30. m/0.32 mm/0.25 μm, N2, 50. C @ 3. min, 2. K/min, 220. C @ 15. min |
| Capillary | DB-Wax | 1251. | Rega, Fournier, et al., 2004 | 30. m/0.32 mm/0.5 μm, He, 40. C @ 5. min, 5. K/min; Tend: 240. C |
| Capillary | DB-Wax | 1230. | Brat, Rega, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 250. C @ 20. min; Tstart: 40. C |
| Capillary | CP-Wax 52CB | 1239. | Chevance and Farmer, 1999 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1254. | Cadwallader and Xu, 1994 | 60. m/0.25 mm/0.25 μm, He; Program: 40C => (6C/min) => 80C(6min) => (15C/min) => 200C(10min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1037. | Boukhris, Bouaziz, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 100. C @ 1. min, 10. K/min, 260. C @ 10. min |
| Capillary | HP-5 | 1035. | Tekaya-Karoui, Boughalleb, et al., 2011 | 30. m/0.25 mm/0.25 μm, Nitrogen, 50. C @ 1. min, 5. K/min, 280. C @ 1. min |
| Capillary | HP-5 | 1037. | Monsef-Esfahani, Miri, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 3. K/min; Tend: 240. C |
| Capillary | HP-5 MS | 1037. | Araque, Rojas, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 200. C @ 20. min; Tstart: 60. C |
| Capillary | HP-1 | 1032. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C |
| Capillary | HP-5MS | 1044. | Kim, El-Aty, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min |
| Capillary | HP-1 | 1032. | Cavalli, Fernandez, et al., 2004 | 50. m/0.2 mm/0.33 μm, N2, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
| Capillary | SPB-1 | 1038. | 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 | SPB-1 | 1040. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
| Capillary | DB-1 | 1035. | Cimanga, Apers, et al., 2002 | 60. m/0.32 mm/0.25 μm, He, 50. C @ 6. min, 3. K/min; Tend: 200. C |
| Capillary | SPB-1 | 1039. | Choo, Wong, et al., 1999 | 50. m/0.2 mm/0.33 μm, 4. K/min; Tstart: 60. C; Tend: 260. C |
| Capillary | DB-5 | 1046. | Reverchon, Porta, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2. K/min; Tend: 250. C |
| Capillary | SPB-5 | 1044. | King and Knight, 1992 | 8. K/min; Column length: 30. m; Phase thickness: 1.0 μm; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1040. | Yu, Huang, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 6C/min => 160C => 10C/min => 300C (10min) |
| Capillary | DB-5 | 1031. | Albuquerque, Canuto, et al., 2006 | 30. m/0.25 mm/0.25 μm, He; Program: 35C => 4C/min => 180C => 10C/min => 250C |
| Capillary | HP-5 | 1048. | Goodner, Mahattanatawee, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: >2.5C/min => 180C => 100C/min => 250C (7.3min) |
| Capillary | HP-5 | 1037. | Güllüce, Sökmen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(3min) => 3C/min => 150C(10min) => 10 C/min => 250C |
| Capillary | DB-5 | 1027. | Storer, Elmore, et al., 1993 | 30. m/0.32 mm/1. μm; Program: 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-FFAP | 1229. | Osorio, Carriazo, et al., 2011 | 30. m/0.32 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 250. C @ 5. min |
| Capillary | CP-Wax 52CB | 1246. | Povolo, Contarini, et al., 2007 | 60. m/0.32 mm/0.5 μm, He, 40. C @ 8. min, 4. K/min, 220. C @ 20. min |
| Capillary | Supelcowax-10 | 1250. | 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 | Supelcowax-10 | 1247. | Vichi, Pizzale, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min; Tend: 200. C |
| Capillary | Supelcowax-10 | 1255. | Choo, Wong, et al., 1999 | 30. m/0.25 mm/0.25 μm, 4. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelco CO Wax-10 | 1259. | Prompona, Kandylis, et al., 2012 | 60. m/0.32 mm/0.25 μm, Helium; Program: 35 0C (6 min) 2 0C/min -> 60 0C (5 min) 5 0C/min -> 200 0C 25 0C/min -> 250 0C (6 min) |
| Capillary | Supelko CO Wax | 1250. | Vekiari, Orepoulou, et al., 2010 | 60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min) |
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.
Allegrone, Belliardo, et al., 2006
Allegrone, G.; Belliardo, F.; Cabella, P.,
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. [all data]
Cimanga, Apers, et al., 2002
Cimanga, K.; Apers, S.; de Bruyne, T.; van Miert, S.; Hermans, N.; Totté, J.; Pieters, L.; Vlietinck, A.J.,
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Choo, L.-C.; Wong, S.-M.; Liew, K.-Y.,
Essential oil of nutmeg pericarp,
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Reverchon, Porta, et al., 1997
Reverchon, E.; Porta, G.D.; Gorgoglione, D.,
Supercritical CO2 extraction of volatile oil from rose concrete,
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. [all data]
King and Knight, 1992
King, J.R.; Knight, R.J.,
Volatile components of the leaves of various avocado cultivars,
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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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