Khusimone

Formula: C₁₄H₂₀O
Molecular weight: 204.3080
IUPAC Standard InChI: InChI=1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11?,14-/m0/s1
IUPAC Standard InChIKey: BDHSOIIDXCBNPA-PEMBBPQUSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- (3aR,6R,8aR)-7,7-Dimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-3(2H)-one
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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, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	ZB-5	1592.	Simoniatto, Bonani, et al., 2007	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 250. C
Capillary	DB-1	1603.	Dob T., Berramdane T., et al., 2005	30. m/0.32 mm/0.25 μm, N2, 50. C @ 3. min, 2. K/min, 260. C @ 5. min
Capillary	CP Sil 5 CB	1616.	Martinez, Rosa, et al., 2004	30. m/0.25 mm/0.25 μm, N2, 5. K/min; T_start: 50. C; T_end: 200. C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	2175.	Martinez, Rosa, et al., 2004	30. m/0.25 mm/0.25 μm, N2, 5. K/min; T_start: 50. C; T_end: 200. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1604.	Champagnat, Figueredo, et al., 2006	25. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; T_end: 300. C
Capillary	HP-5	1606.	Potzernheim, Bizzo, et al., 2006	25. m/0.32 mm/0.25 μm, H2, 3. K/min; T_start: 60. C; T_end: 240. C
Capillary	DB-5MS	1584.	Cherchi, Deidda, et al., 2001	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1578.	Viana, Andrade-Neto, et al., 2002	30. m/0.25 mm/0.25 μm, He; Program: 35C => 4C/min => 180C => 20C/min => 280C
Capillary	CP Sil 5 CB	1577.	Weyerstahl, Marschall, et al., 2000	Column length: 25. m; Program: not specified
Capillary	CP Sil 5 CB	1574.	Weyerstahl, Marschall, et al., 2000, 2	N2; Column length: 25. m; Phase thickness: 0.39 μm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2190.	Weyerstahl, Marschall, et al., 2000, 2	N2; Column length: 60. m; Phase thickness: 0.25 μm; Program: not specified

References

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Simoniatto, Bonani, et al., 2007
Simoniatto, E.; Bonani, V.F.L.; Morel, A.F.; Poppi, N.R.; Raposo, J.L., Jr.; Stuker, C.Z.; Peruzzo, G.M.; Peres, M.T.L.P.; Hess, S.C., Chemical composition and evaluation of antibacterial and antioxidant activities of the essential oil of Croton urucurana Baillon (Euphorbiaceae) stem bark, J. Braz. Chem., 2007, 18, 5, 879-885, https://doi.org/10.1590/S0103-50532007000500002 . [all data]

Dob T., Berramdane T., et al., 2005
Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 2005, 41, 5, 545-548, https://doi.org/10.1007/s10600-005-0202-z . [all data]

Martinez, Rosa, et al., 2004
Martinez, J.; Rosa, P.T.V.; Menut, C.; Leydet, A.; Brat, P.; Pallet, D.; Meireles, M.A.A., Valorization of Brazilian vetiver (Vetiveria zizanioides (L.) Nash ex Small) oil, J. Agric. Food Chem., 2004, 52, 21, 6578-6584, https://doi.org/10.1021/jf049182x . [all data]

Champagnat, Figueredo, et al., 2006
Champagnat, P.; Figueredo, G.; Chalchat, J.-C.; Bessiere, J.-M., Essential oil composition of Vetiveria nigritana from Mali, J. Essent. Oil Res., 2006, 18, 6, 647-649, https://doi.org/10.1080/10412905.2006.9699193 . [all data]

Potzernheim, Bizzo, et al., 2006
Potzernheim, M.C.L.; Bizzo, H.R.; Vieira, R.F., Analysis of the essential oil of three species of Piper collected in the region of the Distrito Federal (Cerrado - Brazilian Savannah) and comparison with oils of plants from region of Paraty, State of Rio de Janeiro (Atlantic Rain Forest), Brazilian Journal of Pharmacognosy, 2006, 16, 2, 246-251. [all data]

Cherchi, Deidda, et al., 2001
Cherchi, G.; Deidda, D.; de Gioannis, B.; Marongiu, B.; Pompei, R.; Porcedda, S., Extraction of Santolina insularis essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 2001, 16, 1, 35-43, https://doi.org/10.1002/1099-1026(200101/02)16:1<35::AID-FFJ942>3.0.CO;2-Y . [all data]

Viana, Andrade-Neto, et al., 2002
Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Uchoa, D.E.A.; Sobral, M.M.S.Z.; de Morais, S.M., Essential oil of Siparuna guianensis aublet from the Amazon region of Brazil, J. Essent. Oil Res., 2002, 14, 1, 60-62, https://doi.org/10.1080/10412905.2002.9699765 . [all data]

Weyerstahl, Marschall, et al., 2000
Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Wolf, D.; Surburg, H., Constituents of Haitian vetiver oil, Flavour Fragr. J., 2000, 15, 6, 395-412, https://doi.org/10.1002/1099-1026(200011/12)15:6<395::AID-FFJ930>3.0.CO;2-9 . [all data]

Weyerstahl, Marschall, et al., 2000, 2
Weyerstahl, P.; Marschall, H.; Splittgerber, U.; D., 1,7-Cyclogermacra-1(10),4-dien-15-al, a sesquiterpene with a novel skeleton, and other sesquiterpenes from Haitian vetiver oil, Flavour Fragr. J., 2000, 15, 2, 61-83, https://doi.org/10.1002/(SICI)1099-1026(200003/04)15:2<61::AID-FFJ865>3.0.CO;2-S . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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