Epicurzerenone

Formula: C₁₅H₁₈O₂
Molecular weight: 230.3022
IUPAC Standard InChI: InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3
IUPAC Standard InChIKey: ZVMJXSJCBLRAPD-UHFFFAOYSA-N
CAS Registry Number: 20085-85-2
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- (5R,6R)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one
Other names: (5R,6S)-3,6-Dimethyl-5-(prop-1-en-2-yl)-6-vinyl-6,7-dihydrobenzofuran-4(5H)-one; 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, (5R,6S)-; 4(5H)-Benzofuranone, 6,7-dihydro-5α-isopropenyl-3,6β-dimethyl-6-vinyl-; 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-(.+/-.)-; 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, cis-; 5-epi-Curzerenone; Epicurcerenone
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Gas Chromatography

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

Kovats' RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	BP-1	1584.	Srivastava, Srivastava, et al., 2006	30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; T_start: 60. C
Capillary	BP-1	1584.	Raina, Srivastava, et al., 2002	25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; T_start: 60. C
Capillary	Methyl Silicone	1601.9	Rao, Rajanikanth, et al., 1989	4. K/min, 250. C @ 15. min; Column length: 12. m; Column diameter: 0.5 mm; T_start: 70. 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	HP-5MS	1623.2	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)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP-Wax 52CB	2219.	Mau, Lai, et al., 2003	60. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 40. C; T_end: 220. C

References

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Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India, Flavour Fragr. J., 2006, 21, 3, 423-426, https://doi.org/10.1002/ffj.1680 . [all data]

Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053 . [all data]

Rao, Rajanikanth, et al., 1989
Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 1989, 37, 3, 740-743, https://doi.org/10.1021/jf00087a036 . [all data]

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

Mau, Lai, et al., 2003
Mau, J.-L.; Lai, E.Y.C.; Wang, N.-P.; Chen, C.-C.; Chang, C.-H.; Chyau, C.-C., Composition and antioxidant activity of the essential oil from Curcuma zedoaria, Food Chem., 2003, 82, 4, 583-591, https://doi.org/10.1016/S0308-8146(03)00014-1 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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