2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-

Formula: C₁₄H₁₄O₄
Molecular weight: 246.2586
IUPAC Standard InChI: InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1
IUPAC Standard InChIKey: YRAQEMCYCSSHJG-LLVKDONJSA-N
CAS Registry Number: 3804-70-4
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-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)-; Columbianetin; (S)-8-(2-Hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one; 8-(1-Hydroxy-1-methylethyl)-8,9-dihydro-2H-furo[2,3-H]chromen-2-one
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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	2231.3	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)

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	2227.	Cho, Abd El-Aty, et al., 2007	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min
Capillary	HP-5MS	2227.	Kim, Abd El-Aty, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min

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]

Cho, Abd El-Aty, et al., 2007
Cho, S.-K.; Abd El-Aty, A.M.; Choi, J.-H.; Kim, M.R.; Shim, J.H., Optimized conditions for the extraction of secondary volatile metabolites in Angelica roots by accelerated solvent extraction, J. Pharm. Biomed. Anal., 2007, 44, 5, 1154-1158, https://doi.org/10.1016/j.jpba.2007.03.011 . [all data]

Kim, Abd El-Aty, et al., 2006
Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 2006, 1116, 1-2, 259-264, https://doi.org/10.1016/j.chroma.2006.03.060 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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