6-Octenoic acid, 3,7-dimethyl-, methyl ester
- Formula: C11H20O2
- Molecular weight: 184.2753
- IUPAC Standard InChI: InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
- IUPAC Standard InChIKey: ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
- CAS Registry Number: 2270-60-2
- 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:
- Other names: Methyl citronellate; Methyl 3,7-dimethyl-6-octenoate; Citronellic acid, methyl ester; methyl 3,7-dimethyloct-6-enoate
- Information on this page:
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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 | 413759 |
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 | SE-54 | 1261. | Adams, 2000 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 246. C |
| Capillary | DB-5 | 1261. | Adams, 2000, 2 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | SE-54 | 1261. | Adams, 2000, 3 | 30. m/0.26 mm/0.25 μm, 3. K/min; Tstart: 60. C; Tend: 246. C |
| Capillary | DB-5 | 1261. | Adams, 2000, 4 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 246. C |
| Capillary | DB-5 | 1261. | Adams, 1999 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 246. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1261. | Adams, 1998 | 30. m/0.26 mm/0.25 μm; Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 150. | 1582. | ter Heide, de Valois, et al., 1975 | Embacel; Column length: 2.5 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1261. | Benzo, Gilardoni, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 5. K/min, 250. C @ 10. min |
| Capillary | DB-5 | 1261. | Su, Ho, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 2. min, 5. K/min; Tend: 250. C |
| Capillary | DB-1 | 1258. | Dob T., Berramdane T., et al., 2005 | 30. m/0.32 mm/0.25 μm, N2, 50. C @ 3. min, 2. K/min, 260. C @ 5. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1262.1 | 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) |
| Capillary | BPX-5 | 1264. | Cardeal, da Silva, et al., 2006 | 30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-Wax | 1596. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 MS | 1268. | Chalchat, Figueredo, et al., 2010 | 25. m/0.30 mm/0.25 μm, Helium, 3. K/min; Tstart: 50. C; Tend: 240. C |
| Capillary | DB-5 MS | 1281. | Mesa-Arango, Betancur-Galvis, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 40. C @ 15. min, 5. K/min, 250. C @ 15. min |
| Capillary | DB-5 | 1250. | El-Massry, El-Ghorab, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 3. K/min, 220. C @ 40. min; Tstart: 35. C |
| Capillary | DB-5 | 1259. | Havlik, Kokoska, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min, 250. C @ 10. min; Tstart: 50. C |
| Capillary | CP Sil 5 CB | 1246. | Lis and Milczarek, 2006 | 30. m/0.32 mm/0.25 μm, N2, 4. K/min; Tstart: 50. C; Tend: 300. C |
| Capillary | HP-5MS | 1260. | Mimica-Dukic, Bozin, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | DB-1 | 1242. | Shahmir, Ahmadi, et al., 2003 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 280. C |
| Capillary | DB-5 | 1262. | Zoghbi, Andrade, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | SE-54 | 1263. | Kollmannsberger, Nitz, et al., 1992 | 30. m/0.25 mm/0.25 μm, Hydrogen, 60. C @ 5. min, 2. K/min, 250. C @ 2. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1245. | Ferreira, Meireles de Sousa, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 45C => 3C/min => 175C => 15C/min => 300C (10min) |
| Capillary | DB-5 | 1261. | Nivinsliene, Butkiene, et al., 2007 | 50. m/0.32 mm/0.25 μm, Helium; Program: 60 0C (1 min) 5 0C/min -> 160 0C 10 0C/min -> 250 0C |
| Capillary | CP Sil 8 CB | 1261. | Radusiene, Judzentiene, et al., 2007 | 50. m/0.32 mm/0.25 μm, Helium; Program: 60 0C (2 min) 5 0C/min -> 160 0C (1 min) 10 0C/min -> 280 0C (3 min) |
| Capillary | CP Sil 8 CB | 1261. | Butkienë, Nivinskienë, et al., 2005 | 50. m/0.32 mm/0.25 μm, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min) |
| Capillary | CP Sil 8 CB | 1261. | Butkienë, Nivinskienë, et al., 2004 | 50. m/0.32 mm/0.25 μm, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min) |
| Capillary | DB-1 | 1245. | da Silva, Figueiredo, et al., 1998 | 30. m/0.25 mm/0.25 μm, H2; Program: 45C => 3C/min => 175C => 15C => 240C(10min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1604. | Zhao, Xu, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min |
| Capillary | Carbowax 20M | 1562. | Kollmannsberger, Nitz, et al., 1992 | 45. m/0.32 mm/1.0 μm, Hydrogen, 60. C @ 5. min, 2. K/min; Tend: 200. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1596. | Zhao, Xu, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | HP-Innowax FSC | 1571. | Tabanca, Kirimer, et al., 2001 | 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.
Adams, 2000
Adams, R.P.,
Systematics of smooth leaf margin Juniperus of the western hemisphere based on leaf essential oils and RAPD DNA fingerprinting,
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Adams, 2000, 2
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Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs),
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Adams, 2000, 3
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Systematics of the one seeded Juniperus of the eastern hemisphere based on leaf essential oils and random amplified polymorphic DNAs (RAPDs),
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The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs),
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Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting,
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The essential oils and chemotaxonomy of Juniperus sect. Juniperus,
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Analysis of the acid fraction of the reunion geranium oil (Pelargonium graveolens L'Her. ex Ait),
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Su, Ho, et al., 2006
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Analysis of leaf essential oils from the indigenous five conifers of Taiwan,
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Dob T., Berramdane T., et al., 2005
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Analysis of essential oil from the needles of Pinus pinaster growing in Algeria,
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Andriamaharavo, 2014
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Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
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Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
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Antifungal activity and chemical composition of the essential oils of Lippia alba (Miller) N.E. Brown grown in different regions of Colombia,
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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