Citronellyl butyrate
- Formula: C14H26O2
- Molecular weight: 226.3550
- IUPAC Standard InChI: InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
- IUPAC Standard InChIKey: XQPZQXTWYZAXAK-UHFFFAOYSA-N
- CAS Registry Number: 141-16-2
- 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. - Other names: Butanoic acid, 3,7-dimethyl-6-octenyl ester; Butyric acid, 3,7-dimethyl-6-octenyl ester; Citronellyl n-butyrate; Natural rhodinol, butylated; Rhodinyl butyrate; 2,6-Dimethyl-2-octen-8-ol, butyrate; 2,6-Dimethyl-2-octen-8-yl butyrate; 6-Octen-1-ol, 3,7-dimethyl-, butyrate; 3,7-Dimethyl-6-octenyl butyrate; Citronellyl butanoate; 3,7-Dimethyl-6-octenyl butanoate; Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester; Butyric acid, ester with citronellol; NSC 46147; 3,7-dimethyloct-6-en-1-yl butyrate; 134982-45-9; 76444-24-1
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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 | MASS SPECTRA OF ORGANIC COMPOUNDS, V. 5, B. H. KENNETT ET AL, DIV. OF FOOD RESEARCH, CSIRO, AUSTRALIA |
| NIST MS number | 57665 |
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 | 1532. | 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 | Cross-Linked Methylsilicone | 1503. | Rajeswara Rao, Kaul, et al., 2002 | 50. m/0.2 mm/0.25 μm, He, 4. K/min; Tstart: 100. C; Tend: 280. C |
| Capillary | BP-1 | 1503. | Rajeswara Rao, 2002 | 25. m/0.5 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1503. | Rao B.R.R., 2002 | 25. m/0.5 mm/0.25 μm, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
| Capillary | BP-1 | 1506. | Jain, Aggarwal, et al., 2001 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
| Capillary | DB-5 | 1529. | Adams, 2000 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-5 | 1529. | Adams, 2000, 2 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 246. C |
| Capillary | BP-1 | 1503. | Rao, Kaul, et al., 2000 | N2, 5. K/min, 220. C @ 10. min; Column length: 25. m; Column diameter: 0.5 mm; Tstart: 60. C |
| Capillary | BP-1 | 1503. | Rao, Sastry, et al., 2000 | 25. m/0.50 mm/0.25 μm, N2, 5. K/min, 220. C @ 10. min; Tstart: 60. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 1529. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He; Program: not specified |
| Capillary | DB-5 | 1529. | 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. | 1811. | ter Heide, 1968 | N2, Embacel; Column length: 2.5 m |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Wax | 1809. | Gauvin, Lecomte, et al., 2004 | 50. m/0.2 mm/0.4 μm, He, 4. K/min, 230. C @ 30. min; Tstart: 60. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1530. | Benkaci-Ali, Baaliouamer, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 250. C @ 30. min |
| Capillary | BP-1 | 1506. | Raina, Kumar, et al., 2004 | 30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; Tstart: 60. C |
| Capillary | RTX-5 | 1531. | Shellie, Marriott, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 6. min, 3. K/min; Tend: 250. C |
| Capillary | HP-5 | 1531. | Shellie and Marriott, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 240. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1531.3 | 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) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1536. | Sonboli, Kanani, et al., 2007 | 60. m/0.25 mm/0.25 μm, Nitrogen, 5. K/min, 250. C @ 10. min; Tstart: 60. C |
| Capillary | HP-5MS | 1529. | Farah, Afifi, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | FSOT-RSL-200 | 1532. | Jirovetz, Eller, et al., 2006 | 30. m/0.32 mm/0.25 μm, Hydrogen, 40. C @ 5. min, 6. K/min, 280. C @ 5. min |
| Capillary | DB-5 | 1530. | Salehi, Sefidkon, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 4. min, 3. K/min; Tend: 220. C |
| Capillary | DB-5MS | 1513. | Cherchi, Deidda, et al., 2001 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | BP-1 | 1506. | Gupta, Mallavarapu, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-1 | 1511. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1513. | Delort and Jaquier, 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min) |
| Capillary | CP Sil 8 CB | 1532. | 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 | 1532. | 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 | SE-30 | 1511. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1786. | Babu and Kaul, 2005 | 60. m/0.25 mm/0.25 μm, N2, 40. C @ 2. min, 10. K/min, 190. C @ 15. min |
| Capillary | DB-Wax | 1765. | Stashenko, Puertas, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 2.5 K/min; Tend: 180. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1786. | Vinogradov, 2004 | Program: not specified |
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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Rajeswara Rao, Kaul, et al., 2002
Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S.,
Water soluble fractions of rose scented geranium (Pelargonium species) essential oil,
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Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes),
Ind. Crops Prod., 2002, 16, 2, 133-144, https://doi.org/10.1016/S0926-6690(02)00038-9
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Rao B.R.R., 2002
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Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes),
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Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India,
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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, 2
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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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First observation of little leaf disease and its impact on the yield and composition of the essential oil of rose-scented geranium (Pelargonium sp.),
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Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.),
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Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry,
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Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography,
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Gauvin, Lecomte, et al., 2004
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Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island,
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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