Valerenic acid
- Formula: C15H22O2
- Molecular weight: 234.3340
- IUPAC Standard InChIKey: FEBNTWHYQKGEIQ-DHZHZOJOSA-N
- CAS Registry Number: 3569-10-6
- 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: (E)-3-((4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylacrylic acid; 2-Propenoic acid, 3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-; 2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4α(E),7β,7aα]]-; Indene-4-acrylic acid, 2,4,5,6,7,7a-hexahydro-α,3,7-trimethyl-; (-)-Valerenic acid; Valeric acid
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- Other data available:
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Normal alkane RI, non-polar column, temperature ramp
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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 |
---|---|---|---|---|
Active phase | SPB-5 | HP-5MS | NB-30 | CP Sil 5 CB |
Column length (m) | 30. | 30. | 30. | 25. |
Carrier gas | He | He | He | He |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 0.2 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 50. | 40. | 50. | 60. |
Tend (C) | 250. | 260. | 250. | 300. |
Heat rate (K/min) | 2. | 4. | 2. | 6. |
Initial hold (min) | ||||
Final hold (min) | ||||
I | 1865. | 1862.5 | 1850. | 1831. |
Reference | Raal, Orav, et al., 2007 | Zizovic, Stamenic, et al., 2007 | Orav, Raal, et al., 2006 | Bos, Woerdenbag, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Raal, Orav, et al., 2007
Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Müürisepp, M.,
Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia,
Proc. Est. Acad. Sci. Chem., 2007, 56, 2, 67-74. [all data]
Zizovic, Stamenic, et al., 2007
Zizovic, I.; Stamenic, M.; Ivanovic, J.; Orlovic, A.; Ristic, M.; Djordjevic, S.; Petrovic, S.D.; Skala, D.,
Supercritical carbon dioxide extraction of sesquiterpenes from valerian root,
J. Supercrit. Fluids, 2007, 43, 2, 249-258, https://doi.org/10.1016/j.supflu.2007.05.007
. [all data]
Orav, Raal, et al., 2006
Orav, A.; Raal, A.; Arak, E.; Müürisepp, M.; Kailas, T.,
Composition of the essential oil of Artemisia absinthium L. of different geographical origin,
Proc. Est. Acad. Sci. Chem., 2006, 55, 3, 155-165. [all data]
Bos, Woerdenbag, et al., 1997
Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Scheffer, J.J.C.,
Composition of the essential oils from underground parts of Valeriana officinalis L. s.l. and several closely related taxa,
Flavour Fragr. J., 1997, 12, 5, 359-370, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<359::AID-FFJ660>3.0.CO;2-G
. [all data]
Notes
Go To: Top, Normal alkane 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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