2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-

Formula: C₁₄H₁₂O₃
Molecular weight: 228.2433
IUPAC Standard InChI: InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
IUPAC Standard InChIKey: QUVCQYQEIOLHFZ-UHFFFAOYSA-N
CAS Registry Number: 523-59-1
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Amyrolin; Seselin; 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, δ-lactone; Seseline; 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
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Mass spectrum (electron ionization)

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

Spectrum

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Additional Data

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Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	N.W. Davies, Centr. Sci. Lab., Univ. Tasmania, Hobart, Australia
NIST MS number	107167

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Gas Chromatography

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

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	2022.9	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-5MS	2101.	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	2085.	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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NIST Chemistry WebBook, SRD 69