2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3α,6α(R*)]]-
- Formula: C15H26O2
- Molecular weight: 238.3657
- IUPAC Standard InChI: InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m1/s1
- IUPAC Standard InChIKey: WJHRAVIQWFQMKF-JYRZLJSNSA-N
- CAS Registry Number: 22567-36-8
- 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: (3S,6S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)tetrahydro-2H-pyran-3-ol; Bisabolol oxide A; 2,2,6-Trimethyl-6-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2H-pyran-3-ol-, (-)-; α-Bisabolol oxide; α-Bisabolol oxide A; Bisabolol oxide I; (3S-(3α,6α(R*)))-Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol; Bisaboloxide A; (-)-α-Bisabolol oxide A
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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, 2010 |
| NIST MS number | 384031 |
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, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1758.8 | 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 | HP-5 MS | 1672. | Jian-Yu, Zhu, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 3. K/min, 250. C @ 3. min |
| Capillary | DB-5 | 1744. | Apel, Sobral, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 300. C |
| Capillary | DB-5 | 1746. | Masotti, Juteau, et al., 2003 | 50. m/0.2 mm/0.25 μm, He, 50. C @ 2. min, 3. K/min; Tend: 220. C |
| Capillary | NB-30 | 1734. | Raal, Arak, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | OV-101 | 1730. | Orav, Kailas, et al., 2001 | 50. m/0.2 mm/0.5 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | OV-1 | 1698. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.30 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 200. C @ 10. min |
| Capillary | OV-1 | 1702. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.30 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 200. C @ 10. min |
| Capillary | OV-1 | 1702. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.30 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 200. C @ 10. min |
| Capillary | OV-1 | 1702. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.30 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 200. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Optima-5MS | 1735. | HEuskin, Godin, et al., 2009 | 30. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 5 0C/min -> 230 0C 30 0C/min -> 280 0C (5 min) |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SW-10 | 2400. | Raal, Arak, et al., 2003 | 50. m/0.20 mm/0.25 μm, He, 2. K/min; Tstart: 50. C; Tend: 250. C |
| Capillary | PEG-20M | 2400. | Orav, Kailas, et al., 2001 | He, 2. K/min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 250. C |
| Capillary | CW 20M | 2359. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.25 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 220. C @ 10. min |
| Capillary | CW 20M | 2388. | Bicchi, Binello, et al., 1999 | 25. m/0.32 mm/0.25 μm, Hydrogen, 50. C @ 1. min, 3. K/min, 220. C @ 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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Jian-Yu, Zhu, et al., 2012
Jian-Yu, S.; Zhu, L.; Tian, Y.-J.,
Chemical composition and antimicrobial activities of essential oil of Matricaria songarica,
Int. J. Agriculture Biology, 2012, 14, 1, 107-110. [all data]
Apel, Sobral, et al., 2006
Apel, M.A.; Sobral, M.; Zuanazzi, J.A.S.; Henriques, A.T.,
Essential oil composition of four Plinia species (Myrtaceae),
Flavour Fragr. J., 2006, 21, 3, 565-567, https://doi.org/10.1002/ffj.1638
. [all data]
Masotti, Juteau, et al., 2003
Masotti, V.; Juteau, F.; Bessière, J.M.; Viano, J.,
Seasonal and phenological variations of the essential oil from the narrow endemic species Artemisia molinieri and its biological activities,
J. Agric. Food Chem., 2003, 51, 24, 7115-7121, https://doi.org/10.1021/jf034621y
. [all data]
Raal, Arak, et al., 2003
Raal, A.; Arak, E.; Orav, A.; Ivask, K.,
Comparison of essential oil content of Matricaria recutita L. from different origins,
Ars Pharm., 2003, 44, 2, 159-165, retrieved from http://www.ugr.es/~ars/abstract/44-159-03.pdf. [all data]
Orav, Kailas, et al., 2001
Orav, A.; Kailas, T.; Ivask, K.,
Volatile constituents of Matricaria recutita L. from Estonia,
Proc. Est. Acad. Sci. Chem., 2001, 50, 39-45. [all data]
Bicchi, Binello, et al., 1999
Bicchi, C.; Binello, A.; D'Amato, A.; Rubiolo, P.,
Reliability of Van den Dool retention indices in the analysis of essential oils,
J. Chromatogr. Sci., 1999, 37, 8, 288-294, https://doi.org/10.1093/chromsci/37.8.288
. [all data]
HEuskin, Godin, et al., 2009
HEuskin, S.; Godin, B.; Leroy, P.; Quentin C.; Wathelet, J.-P.; Verheggen, F.; Haubruge, E.; Lognay, G.,
Fast gas chromatography characterization of purified semiochemicals from essential oils of Matricaria chamomilla L. (Asteraceae) and Nepeta cataria L. (Lamiaceae),
J. Chromatorg. A., 2009, 1216, 14, 2768-2775, https://doi.org/10.1016/j.chroma.2008.09.109
. [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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