Precocene I

Formula: C₁₂H₁₄O₂
Molecular weight: 190.2384
IUPAC Standard InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
IUPAC Standard InChIKey: CPTJXGLQLVPIGP-UHFFFAOYSA-N
CAS Registry Number: 17598-02-6
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: 2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-; Demethoxyageratochromene; 6-Demethoxyageratochromene; 7-Methoxy-2,2-dimethylchromene; Precocene 1; Pricocene I; 2H-1-Benzopyran, 2,2-dimethyl-7-methoxy-; 2,2-Dimethyl-7-methoxy-2H-1-benzopyran; NSC 318791; 2,2-Dimethyl-2H-chromen-7-yl methyl ether
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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

Kovats' RI, non-polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	OV-101	1440.	Kuiate, Zollo, et al., 1999	5. K/min; Column length: 25. m; Column diameter: 0.32 mm; T_start: 50. C; T_end: 200. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1478.	Lima, Barros, et al., 2005	30. m/0.25 mm/0.1 μm, He; Program: 35C => 4C/min => 180C => 20C/min => 280C

Kovats' RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2046.	Nébié, Yaméogo, et al., 2004	30. m/0.25 mm/0.25 μm, 2. K/min, 240. C @ 40. min; T_start: 40. 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	1471.6	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, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1464.	Bi Kouame, Bedi, et al., 2010	30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 50. K/min, 300. C @ 5. min
Capillary	BP-1	1428.	Boti, Muselli, et al., 2006	50. m/0.22 mm/0.25 μm, He, 2. K/min, 220. C @ 20. min; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1463.	Bi Kouame, Bedi, et al., 2010	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	1467.	Albuquerque, Lemos, et al., 2007	30. m/0.25 mm/0.25 μm, He; Program: 35C => 4C/min => 180C => 10C/min => 250C

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BP-20	2075.	Boti, Muselli, et al., 2006	50. m/0.22 mm/0.25 μm, He, 2. K/min, 220. C @ 20. min; T_start: 60. C
Capillary	Carbowax 20M	2068.	Kasali, Winterhalter, et al., 2002	30. m/0.25 mm/0.325 μm, He, 4. K/min, 215. C @ 20. min; T_start: 50. C

References

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Kuiate, Zollo, et al., 1999
Kuiate, J.-R.; Zollo, P.-H.A.; Lamaty, G.; Menut, C.; Bessière, J.-M., Composition of the essential oils from the leaves of two varieties of Aspilia africana (Pers.) C. D. Adams from Cameroon, Flavour Fragr. J., 1999, 14, 3, 167-169, https://doi.org/10.1002/(SICI)1099-1026(199905/06)14:3<167::AID-FFJ802>3.0.CO;2-O . [all data]

Lima, Barros, et al., 2005
Lima, M.A.S.; Barros, M.C.P.; Pinheiro, S.M.; do Nascimento, R.F.; de Abreu Matos, F.J.; Silveira, E.R., Volatile compositions of two Asteraceae from the north-east of Brazil: Ageratum conyzoides and Acritopappus confertus (Eupatorieae), Flavour Fragr. J., 2005, 20, 6, 559-561, https://doi.org/10.1002/ffj.1483 . [all data]

Nébié, Yaméogo, et al., 2004
Nébié, R.H.C.; Yaméogo, R.T.; Bélanger, A.; Sib, F.S., Composition chimique des huiles essentielles d'Ageratum conyzoïdes du Burkina Faso, C.R. Chim., 2004, 7, 10-11, 1019-1022, https://doi.org/10.1016/j.crci.2003.12.027 . [all data]

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

Bi Kouame, Bedi, et al., 2010
Bi Kouame, F.P.; Bedi, G.; Koffi, A.M.; Chalchat, J.C.; Guessan, T.Y.N., Volatile constituents from leaves of Morinda morindoides (Rubiaceae): a medicinal plant from the Ivory Coast, The Open Nat. Prod. J., 2010, 3, 1, 6-9, https://doi.org/10.2174/1874848101003010006 . [all data]

Boti, Muselli, et al., 2006
Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and ¹³C-NMR, C.R. Chim., 2006, 9, 1, 164-168, https://doi.org/10.1016/j.crci.2005.10.003 . [all data]

Albuquerque, Lemos, et al., 2007
Albuquerque, M.R.J.R.; Lemos, T.L.G.; Pessoa, O.D.L.; Nunes, E.P.; Nascimento, R.F.; Silveira, E.R., Chemical composition of the essential oil from Vernonia scorpioides (Asteraceae), Flavour Fragr. J., 2007, 22, 4, 249-250, https://doi.org/10.1002/ffj.1782 . [all data]

Kasali, Winterhalter, et al., 2002
Kasali, A.A.; Winterhalter, P.; Adio, A.M.; Knapp, H.; Bonnlander, B., Chromenes in Ageratum conyzoides L., Flavour Fragr. J., 2002, 17, 4, 247-250, https://doi.org/10.1002/ffj.1099 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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