Xanthoxylin

Formula: C₁₀H₁₂O₄
Molecular weight: 196.1999
IUPAC Standard InChI: InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
IUPAC Standard InChIKey: FBUBVLUPUDBFME-UHFFFAOYSA-N
CAS Registry Number: 90-24-4
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: Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-; Acetophenone, 2'-hydroxy-4',6'-dimethoxy-; Brevifolin; Brevifolin (Zanthoxylum); Phloracetophenone dimethyl ether; Phloroacetophenone 2,4-dimethyl ether; 2-Hydroxy-4,6-dimethoxyacetophenone; 2,4-Di-O-methylphloroacetophenone; 2'-Hydroxy-4',6'-dimethoxyacetophenone; 4,6-Dimethoxy-2-hydroxyacetophenone; 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene; 2-Hydroxyl-4,6-dimethoxy-acetophenone; 2-Acetyl-3,5-dimethoxyphenol; NSC 17392; 1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone; Phloroacetophenone, dimethyl ether; 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
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Other data available:
- IR Spectrum
- 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	1675.2	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, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1625.	Rycroft, Cole, et al., 1998	25. m/0.32 mm/0.12 μm, He, 80. C @ 2. min, 5. K/min, 275. C @ 10. min

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

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	SLB-5 MS	1670.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
Capillary	SLB-5 MS	1667.	Costa, De Fina, et al., 2008	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	HP-5MS	1650.	Ning, Zheng, et al., 2008	30. m/0.25 mm/0.25 μm, He; Program: 40 0C (2 min) 3 0C/min -> 180 0C (2 min) 15 0C -> 280 0C

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]

Rycroft, Cole, et al., 1998
Rycroft, D.S.; Cole, W.J.; Rong, S., Highly oxygenated naphthalenes and acetophenones from the liverwort Adelanthus Decipiens from the British Isles and South America, Phytochemistry, 1998, 48, 8, 1351-1356, https://doi.org/10.1016/S0031-9422(97)00806-6 . [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]

Ning, Zheng, et al., 2008
Ning, H.; Zheng, F.; Sun, B.; Xie, J.; Liu, Y., Solvent-free microwave extraction of essential oil from Zanthoxylum bungeanum Maxim., Food Environ. Ind. (Chinese), 2008, 34, 5, 179-184. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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