Furyl hydroxymethyl ketone

Formula: C₆H₆O₃
Molecular weight: 126.1100
IUPAC Standard InChI: InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2
IUPAC Standard InChIKey: RSZZMVPSHLKFQY-UHFFFAOYSA-N
CAS Registry Number: 17678-19-2
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Ethanone, 1-(2-furanyl)-2-hydroxy-; Ketone, 2-furyl hydroxymethyl; 2-(Hydroxyacetyl)furan; 2-Furyl hydroxymethyl ketone; 2-(2'-Hydroxyacetyl)furan; 2-(1-Oxo-2-hydroxyethyl)furan; 1-(Furan-2-yl)-2-hydroxyethanone; 1-(2-Furyl)-2-hydroxyethanone; 1-(2-Furanyl)-2-hydroxyethanone
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Other data available:
- Mass spectrum (electron ionization)
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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, custom temperature program

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1086.3	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2001.	Shimoda, Wu, et al., 1996	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 50. C; T_end: 230. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5 MS	1087.	Jerkovic and Marijanovic, 2010	30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
Capillary	HP-5 MS	1088.	Jerkovic, Tuberso, et al., 2010	30. m/0.25 mm/0.25 μm, Helium, 70. C @ 2. min, 3. K/min, 200. C @ 18. min
Capillary	DB-1	1070.	Chen and Ho, 1999	60. m/0.32 mm/1. μm, He, 2. K/min; T_start: 40. C; T_end: 260. C
Capillary	DB-1	1056.	Tai and Ho, 1998	60. m/0.32 mm/1.0 μm, He, 2. K/min; T_start: 40. C; T_end: 280. C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	FFAP	1989.	Ducruet, Fournier, et al., 2001	30. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 3. K/min; T_end: 240. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Stabilwax	2019.	Chinnici, Guerrero, et al., 2009	30. m/0.25 mm/0.25 μm, Helium; Program: 35 0C 3 0C/min -> 100 0C 5 0C/min -> 240 0C (10 min)
Capillary	BP-20	1984.	Pontes, Marques, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C

References

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Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Shimoda, Wu, et al., 1996
Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 1996, 44, 12, 3913-3918, https://doi.org/10.1021/jf9601168 . [all data]

Jerkovic and Marijanovic, 2010
Jerkovic, I.; Marijanovic, Z., Oak (Quercus frainetto Ten.) honeydaw honey - approach to screening of volatile organic composition and antioxidant capacity (DPPH and FRAP assay), Molecules, 2010, 15, 5, 3744-3756, https://doi.org/10.3390/molecules15053744 . [all data]

Jerkovic, Tuberso, et al., 2010
Jerkovic, I.; Tuberso, C.I.G.; Gugic, M.; Bubalo, D., Composition of Sulla (Hedysarum coronarium L.) honey solvent extractives determined by GC/MS: norisoprenoids and other volatile organic compounds, Molecules, 2010, 15, 9, 6375-6385, https://doi.org/10.3390/molecules15096375 . [all data]

Chen and Ho, 1999
Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 1999, 47, 2, 643-647, https://doi.org/10.1021/jf980771a . [all data]

Tai and Ho, 1998
Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 1998, 46, 6, 2260-2265, https://doi.org/10.1021/jf971111t . [all data]

Ducruet, Fournier, et al., 2001
Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 2001, 49, 5, 2290-2297, https://doi.org/10.1021/jf0012796 . [all data]

Chinnici, Guerrero, et al., 2009
Chinnici, F.; Guerrero, E.D.; Sonni, F.; Natali, N.; Marin, R.N.; Riponi, C., Gas chromatography - mass spectrometry (GC-MS) characterization of volatile compounds in quality vinegars with protected Europian geographical indication, J. Agric. Food Chem., 2009, 57, 11, 4784-4792, https://doi.org/10.1021/jf804005w . [all data]

Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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