Isoascaridole

Formula: C₁₀H₁₆O₂
Molecular weight: 168.2328
IUPAC Standard InChI: InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10-/m0/s1
IUPAC Standard InChIKey: MGYMHQJELJYRQS-UWVGGRQHSA-N
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Stereoisomers:
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Gas Chromatography

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

Column type	Active phase	I	Reference	Comment
Capillary	BPX-5	1332.	Cardeal, da Silva, et al., 2006	30. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1307.	Jardin, Jham, et al., 2008	30. m/0.25 mm/0.25 μm, Nitrogen, 60. C @ 1. min, 3. K/min, 240. C @ 9. min
Capillary	ZB-5	1305.	Mohottalage, Tabacchi, et al., 2007	30. m/0.25 mm/0.25 μm, 60. C @ 5. min, 4. K/min, 220. C @ 20. min
Capillary	RTX-1	1284.	Cavalli, Tomi, et al., 2004	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 45. min; T_start: 60. C

Column type	Active phase	I	Reference	Comment
Capillary	SLB-5 MS	1306.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
Capillary	SLB-5 MS	1306.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: not specified

Column type	Active phase	I	Reference	Comment
Capillary	RTX-Wax	1851.	Cavalli, Tomi, et al., 2004	60. m/0.22 mm/0.25 μm, He, 2. K/min, 230. C @ 45. min; T_start: 60. C

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Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Jardin, Jham, et al., 2008
Jardin, C.M.; Jham, G.N.; Dhingra, O.D.; Freire, M.M., Composition and Antifungal activity of the essential oil of the Brazilian Chenopodium ambrosioides L., J. Chem. Ecol., 2008, 34, 9, 1213-1218, https://doi.org/10.1007/s10886-008-9526-z . [all data]

Mohottalage, Tabacchi, et al., 2007
Mohottalage, S.; Tabacchi, R.; Guerin, P.M., Components from Sri Lankan Piper betle L. leaf oil and their analogues showing toxicity against the housefly, Musca domestica, Flavour Fragr. J., 2007, 22, 2, 130-138, https://doi.org/10.1002/ffj.1770 . [all data]

Cavalli, Tomi, et al., 2004
Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Combined Analysis of the Essential Oil of Chenopodium ambrosioides by GC, GC-MS and 13C-NMR Spectroscopy: Quantitative Determination of Ascaridole, a Heat-sensitive Compound, Phytochem. Anal., 2004, 15, 5, 275-279, https://doi.org/10.1002/pca.761 . [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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