(3R,3aR,7R,8aS)-3,8,8-Trimethyl-6-methyleneoctahydro-1H-3a,7-methanoazulene

Formula: C₁₅H₂₄
Molecular weight: 204.3511
IUPAC Standard InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3
IUPAC Standard InChIKey: DYLPEFGBWGEFBB-UHFFFAOYSA-N
CAS Registry Number: 79120-98-2
Chemical structure:
This structure is also available as a 2d Mol file
Species with the same structure:
- Cedrene
Stereoisomers:
Other names: 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, (3R,3aR,7R,8aS)-; 1H-3a,7-Methanoazulene, octahydro-3,8,8-trimethyl-6-methylene-, [3R-(3α,3aα,7α,8aα)]-; 1,7-Di-epi-β-cedrene; β-Funebrene
Information on this page:
Other data available:
- Gas Chromatography
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Normal alkane RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Sil 5 CB	DB-1	HP-5MS	5 % Phenyl methyl siloxane	DB-1
Column length (m)	30.	30.	30.	30.	25.
Carrier gas	Nitrogen	He	He	Helium	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	50.	50.	60.	50.
T_end (C)	200.	265.	280.	280.	250.
Heat rate (K/min)	5.	2.5	5.	3.	3.
Initial hold (min)		1.	4.		3.
Final hold (min)		20.	10.	30.
I	1434.	1392.	1416.	1388.	1423.
Reference	Hnawia, Menut, et al., 2009	Iranshahi, Amin, et al., 2006	Kim, El-Aty, et al., 2006	Marongiu, Piras, et al., 2006	Cégiéla-Carlioz, Bessière, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5MS	HP-5MS	DB-5
Column length (m)	30.	30.	30.	25.
Carrier gas	He	He		He
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.2
Phase thickness (μm)	0.25	0.25
T_start (C)	60.	60.	60.	60.
T_end (C)	30.	280.	280.	220.
Heat rate (K/min)	4.	3.	3.	3.
Initial hold (min)	3.	30.
Final hold (min)	15.
I	1416.	1392.	1415.	1414.
Reference	Ferretti, Maggi, et al., 2005	Marongiu, Piras, et al., 2005	Petrakis, Roussis, et al., 2005	Schwob, Bessière, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

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

Hnawia, Menut, et al., 2009
Hnawia, E.; Menut, C.; Agrebi, A.; Cabalion, P., Wood essential oil of two endemic trees from New Caledonia: Callitris sulcata (Parl.) Schltr. and Callitris neocaledonica Dummer, Biochem. Systematics Ecol., 2009, 36, 11, 859-866, https://doi.org/10.1016/j.bse.2008.08.007 . [all data]

Iranshahi, Amin, et al., 2006
Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A., Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica, Flavour Fragr. J., 2006, 21, 2, 260-261, https://doi.org/10.1002/ffj.1574 . [all data]

Kim, El-Aty, et al., 2006
Kim, M.R.; El-Aty, A.M.A.; Choi, J.-H.; Lee, K.B.; Shim, J.H., Identification of volatile components in Angelica species using supercritical-CO₂ fluid extraction and solid phase microextraction coupled to gas chromatography-mass spectrometry, Biomedical Chromatography, 2006, 20, 11, 1267-1273, https://doi.org/10.1002/bmc.696 . [all data]

Marongiu, Piras, et al., 2006
Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 2006, 20, 9, 820-826, https://doi.org/10.1080/14786410500364684 . [all data]

Cégiéla-Carlioz, Bessière, et al., 2005
Cégiéla-Carlioz, P.; Bessière, J.-M.; David, B.; Mariotte, A.-M.; Gibbons, S.; Dijoux-Franca, M.-G., Modulation of multi-drug resistance (MDR) in Staphylococcus aureus by Osha (Ligusticum porteri L., Apiaceae) essential oil compounds, Flavour Fragr. J., 2005, 20, 6, 671-675, https://doi.org/10.1002/ffj.1584 . [all data]

Ferretti, Maggi, et al., 2005
Ferretti, G.; Maggi, F.; Tirillini, B., Essential oil composition of Hypericum richeri Vill. from Italy, Flavour Fragr. J., 2005, 20, 3, 295-298, https://doi.org/10.1002/ffj.1412 . [all data]

Marongiu, Piras, et al., 2005
Marongiu, B.; Piras, A.; Porcedda, S.; Scorciapino, A., Chemical composition of the essential oil and supercritical CO₂ extract of Commiphora myrrha (Nees) Engl. and of Acorus calamus L., J. Agric. Food Chem., 2005, 53, 20, 7939-7943, https://doi.org/10.1021/jf051100x . [all data]

Petrakis, Roussis, et al., 2005
Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 2005, 69, 3, 303-322, https://doi.org/10.1016/j.beproc.2004.12.008 . [all data]

Schwob, Bessière, et al., 2002
Schwob, I.; Bessière, J.-M.; Viano, J., Composition of the essential oils of Hypericum perforatum L. from southeastern France, C.R. Acad. Sci. Ser. 3:, 2002, 325, 781-785. [all data]

Notes

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

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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