2(5H)-Furanone, 5,5-dimethyl-

Formula: C₆H₈O₂
Molecular weight: 112.1265
IUPAC Standard InChI: InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3
IUPAC Standard InChIKey: YNKQMZRTPPVLLL-UHFFFAOYSA-N
CAS Registry Number: 20019-64-1
Chemical structure:
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Other names: 4,4-Dimethyl-2-buten-4-olide; 4,4-Dimethyl-2-butenolide; 4,4-Dimethylbut-2-enolide; 5,5-Dimethyl-2(5H)-furanone; 5,5-Dimethylbut-3-enolide; 5,5-Dimethylfuran-2(5H)-one; 4,4-Dimethylcrotonolactone; 4-Methyl-2-pentenolide
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Other data available:
- Mass spectrum (electron ionization)
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Normal alkane RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5 MS	SLB-5 MS	HP-1	DB-1	DB-1
Column length (m)	30.	30.	50.	60.	60.
Carrier gas	Helium	Helium	N2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.52	0.25	0.25
Program	40 0C (10 min) 3 0C/min -> 200 0C 2 0C/min -> 220 0C	50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)	40C => 2C/min => 130C => 4C/min => 250C	not specified	3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
I	956.	945.	910.	904.	904.
Reference	Nance and Setzer, 2011	Costa, De Fina, et al., 2008	Teai, Claude-Lafontaine, et al., 2001	Ciccioli, Cecinato, et al., 1994	Ciccioli, Brancaleoni, et al., 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Nance and Setzer, 2011
Nance, M.R.; Setzer, W.N., Volatile components of aroma hops (Humulus lupulus L.) commonly used in beer brewing, J. of Brewing and Distilling, 2011, 2, 2, 16-22. [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]

Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 2001, 13, 5, 314-318, https://doi.org/10.1080/10412905.2001.9712222 . [all data]

Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, 1994, 549-568. [all data]

Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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