Kessanyl acetate

Formula: C₁₇H₂₈O₃
Molecular weight: 280.4024
IUPAC Standard InChI: InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3
IUPAC Standard InChIKey: CGBOQYJQRLRGIE-UHFFFAOYSA-N
CAS Registry Number: 17806-59-6
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Kessanyl acetate
Other names: (1R,3aR,4S,6S,7S,8aR)-1,4,9,9-Tetramethyldecahydro-4,7-(epoxymethano)azulen-6-yl acetate; 1,4-Ethano-1H-cyclopent[c]oxepin-9-ol, octahydro-1,3,3,6-tetramethyl-, 9-acetate, (1S,4S,5aR,6R,8aR,9S)-; 1,4-Ethano-1H-cyclopent[c]oxepin-9-ol, octahydro-1,3,3,6-tetramethyl-, acetate, (1S,4S,5aR,6R,8aR,9S)-; 1,4-Ethano-1H-cyclopent[c]oxepin-9-ol, octahydro-1,3,3,6-tetramethyl-, acetate, [1S-(1α,4α,5aβ,6α,8aα,9R*)]-; 4βH,5β,10βH-Guaian-8α-ol, 10,11-epoxy-, acetate; Kessanol, acetate; α-Kessyl acetate
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Gas Chromatography

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	1878.	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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1743.9	Zizovic, Stamenic, et al., 2007	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 40. C; T_end: 260. C
Capillary	CP Sil 5 CB	1772.	Bos, Woerdenbag, et al., 1997	25. m/0.32 mm/0.25 μm, N2, 4. K/min; T_start: 50. C; T_end: 290. C
Capillary	CP Sil 5 CB	1772.	Bos, Woerdenbag, et al., 1997	25. m/0.32 mm/0.25 μm, N2, 4. K/min; T_start: 50. C; T_end: 290. C
Capillary	CP Sil 5 CB	1772.	Bos, Woerdenbag, et al., 1997, 2	25. m/0.25 mm/0.25 μm, He, 6. K/min; T_start: 60. C; T_end: 300. C

References

Go To: Top, Gas Chromatography, Notes

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

Bos, Woerdenbag, et al., 1997
Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Smit, H.F.; Wikström, H.V.; Scheffer, J.J.C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 1997, 12, 2, 123-131, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<123::AID-FFJ613>3.0.CO;2-4 . [all data]

Bos, Woerdenbag, et al., 1997, 2
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

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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