2,5-Octanedione

Formula: C₈H₁₄O₂
Molecular weight: 142.1956
IUPAC Standard InChI: InChI=1S/C8H14O2/c1-3-4-8(10)6-5-7(2)9/h3-6H2,1-2H3
IUPAC Standard InChIKey: SPDFSSLYVRCMDZ-UHFFFAOYSA-N
CAS Registry Number: 3214-41-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: octane-2,5-dione
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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	Mega 5MS	980.	Condurso, Verzera, et al., 2006	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	983.	Beaulieu and Grimm, 2001	30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min)

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	1319.	Condurso, Verzera, et al., 2006	60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	960.	Xu, Tang, et al., 2010	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 220. C @ 2. min

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	980.	Xu, Tang, et al., 2010	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-5 MS	985.	Xie, Sun, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C
Capillary	HP-5 MS	986.	Xie, Sun, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 4 0C/min -> 220 0C 20 0C/min -> 280 0C

References

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Condurso, Verzera, et al., 2006
Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 2006, 72, 10, 924-928, https://doi.org/10.1055/s-2006-946679 . [all data]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Xu, Tang, et al., 2010
Xu, X.; Tang, Z.; Liang, Y., Comparative analysis of plant essential oils by GC-MS coupled with integrated chemometric resolution methods, Anal. Methods, 2010, 2, 4, 359-367, https://doi.org/10.1039/b9ay00213h . [all data]

Xie, Sun, et al., 2008
Xie, J.; Sun, B.; Zheng, F.; Wang, S., Volatile flavor constituents in roasted pork of mini-pig, Food Chem., 2008, 109, 3, 506-514, https://doi.org/10.1016/j.foodchem.2007.12.074 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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