(1R,3aS,4aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,4a,7,8-octahydrocyclopenta[1,4]cyclobuta[1,2]benzene

Formula: C₁₅H₂₄
Molecular weight: 204.3511
IUPAC Standard InChI: InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3
IUPAC Standard InChIKey: BWAXOYJGXIEEOE-UHFFFAOYSA-N
CAS Registry Number: 94535-52-1
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
Other names: Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1R,3aS,4aS,8aS)-rel-(-)-; Cyclopenta[1,4]cyclobuta[1,2]benzene, 1,2,3,3a,4,4a,7,8-octahydro-1,4,4,6-tetramethyl-, (1α,3aα,4aβ,8aS*)-(-)-; (-)-Italicene; Italicene
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Normal alkane RI, non-polar column, custom temperature program

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5 MS	HP-5 MS	HP-5	HP-5	HP-5MS
Column length (m)			25.	25.	30.
Carrier gas			Helium	Helium	He
Substrate
Column diameter (mm)			0.32	0.32	0.25
Phase thickness (μm)			0.17	0.17	0.25
Program	not specified	not specified	60 0C (5 min) 4 0C/min -> 220 0C 11 0C/min -> 280 0C (15 min)	not specified	40C(10min) => 3C/min => 200C => 2C/min => 220C
I	1403.	1404.	1407.	1405.	1402.
Reference	Payo, Colo, et al., 2011	Payo, Colo, et al., 2011	Custer, 2009	Custer, 2009	Cole, Haber, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	CP Sil 8 CB	DB-5
Column length (m)	50.	30.
Carrier gas	He	He
Substrate
Column diameter (mm)	0.32	0.25
Phase thickness (μm)	0.25	0.25
Program	60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min)	60C(4min) => 6C/min => 240 => 10C/min => 280C
I	1401.	1406.
Reference	Judpentienë and Mockutë, 2004	Letchamo, Ward, et al., 2004
Comment	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Payo, Colo, et al., 2011
Payo, D.A.; Colo, J.; Calumpong, H.; de Clerck, O., Variability of non-polar secondary metabolites in the Red Alga Portieria, Mar Drugs, 2011, 9, 11, 2438-2468, https://doi.org/10.3390/md9112438 . [all data]

Custer, 2009
Custer, Y., GC Volatile Components Analysis of Different Parts of Litchi chinensis (Dissertation), 2009. [all data]

Cole, Haber, et al., 2007
Cole, R.A.; Haber, W.A.; Setzer, W.N., Chemical composition of essential oils of seven species of Eugenia from Monteverde, Costa Rica, Biochem. Syst. Ecol., 2007, 35, 12, 877-886, https://doi.org/10.1016/j.bse.2007.06.013 . [all data]

Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 2004, 15, 4, 64-68. [all data]

Letchamo, Ward, et al., 2004
Letchamo, W.; Ward, W.; Heard, B.; Heard, D., Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation, J. Agric. Food Chem., 2004, 52, 12, 3915-3919, https://doi.org/10.1021/jf0353990 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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