3-Oxoretro-α-ionol (1)

Formula: C₁₃H₂₀O₂
Molecular weight: 208.2967
IUPAC Standard InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3
IUPAC Standard InChIKey: JHWWVZZGBLPJPW-UHFFFAOYSA-N
Chemical structure:
This structure is also available as a 2d Mol file
Species with the same structure:
Stereoisomers:
- 3-oxo-α-retroionol 1
- 2-Cyclohexen-1-one, 3,5,5-trimethyl, 4-(3-hydroxy-1-butylidene)
Other names: 6,7-Dehydro-7,8-dihydro-3-oxo-α-ionol (isomer 1); 3-oxoretro-α-ionol, isomer 1; 3-oxo-retro-α-ionol, isomer I; 9-Hydroxymegastigma-4,6-dien-3-one (isomer # 1)
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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	HP-5MS	1721.	Lalel, Singh, et al., 2003	60. m/0.25 mm/0.25 μm, He, 40. C @ 1. min, 3. K/min, 310. C @ 20. min
Capillary	DB-5MS	1684.	Chassagne, Boulanger, et al., 1999	30. m/0.25 mm/0.25 μm, H2, 2. K/min; T_start: 40. C; T_end: 200. C
Capillary	DB-5	1700.	Sakho, Chassagne, et al., 1997	H2, 60. C @ 3. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 220. C

Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2685.	Chassagne, Boulanger, et al., 1999	30. m/0.25 mm/0.25 μm, H2, 60. C @ 3. min, 2. K/min; T_end: 220. C
Capillary	DB-Wax	2660.	Ollé, Baumes, et al., 1998	30. m/0.32 mm/0.5 μm, 40. C @ 3. min, 3. K/min, 245. C @ 20. min
Capillary	DB-Wax	2715.	Suárez, Duque, et al., 1991	30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; T_end: 240. C
Capillary	DB-Wax	2720.	Suárez, Duque, et al., 1991	30. m/0.259 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; T_end: 240. C

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Lalel, Singh, et al., 2003
Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 2003, 29, 2, 205-218, https://doi.org/10.1016/S0925-5214(02)00250-8 . [all data]

Chassagne, Boulanger, et al., 1999
Chassagne, D.; Boulanger, R.; Crouzet, J., Enzymatic hydrolysis of edible Passiflora fruit glycosides, Food Chem., 1999, 66, 3, 281-288, https://doi.org/10.1016/S0308-8146(99)00044-8 . [all data]

Sakho, Chassagne, et al., 1997
Sakho, M.; Chassagne, D.; Crouzet, J., African mango glycosidically bound volatile compounds, J. Agric. Food Chem., 1997, 45, 3, 883-888, https://doi.org/10.1021/jf960277b . [all data]

Ollé, Baumes, et al., 1998
Ollé, D.; Baumes, R.L.; Bayonove, C.L.; Lozano, Y.F.; Sznaper, C.; Brillouet, J.-M., Comparison of free and glycosidically linked volatile components from polyembryonic and monoembryonic mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 1998, 46, 3, 1094-1100, https://doi.org/10.1021/jf9705781 . [all data]

Suárez, Duque, et al., 1991
Suárez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 1991, 39, 9, 1643-1645, https://doi.org/10.1021/jf00009a022 . [all data]

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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