5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-α,α,3,8-tetramethyl-, acetate, [3S-(3α,5α,8α)]-

• Formula: C₁₇H₂₈O₂
• Molecular weight: 264.4030
• IUPAC Standard InChI: InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1 Copy

  
• IUPAC Standard InChIKey: DRFSOBZVMGLICQ-SGMGOOAPSA-N Copy
• CAS Registry Number: 134-28-1
• 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: 5-Azulenemethanol, 1,2,3,4,5α,6,7,8-octahydro-α,α,3β,8β-tetramethyl-, acetate; Guai-1(5)-en-11-ol, acetate; Guaiac acetate; Guaiol acetate; Guaiyl acetate; 3,8-Dimethyl-5-alpha-hydroxy-deltadimethyl9-octa hydroazulene acetate; 3,8-Dimethyl-5-alpha-hydroxy-delta^9-octa hydroazulene acetate; Guaijol, acetate; 3,8-Dimethyl-5-alpha-hydroxy-delta9-octa hydroazulene acetate; 2-((3S,5R,8S)-3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate; 1-(3,8-Dimethyl-1,2,3,4,5,6,7,8-octahydro-5-azulenyl)-1-methylethyl acetate; 1-methyl-1-((3S,8S)-1,2,3,4,5,6,7,8-octahydro-3,8-dimethylazulen-5-yl)ethyl acetate
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• Information on this page:
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Coblentz Society, Inc.

Condensed Phase Spectrum

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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Kovats' RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Marongiu, Piras, et al., 2003
Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO₂, Flavour Fragr. J., 2003, 18, 6, 505-509, https://doi.org/10.1002/ffj.1258 . [all data]

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

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Facey, Porter, et al., 2005
Facey, P.C.; Porter, R.B.R.; Reese, P.B.; Williams, L.A.D., Biological activity and chemical composition of the essential oil from Jamaican Hyptis verticillata Jacq., J. Agric. Food Chem., 2005, 53, 12, 4774-4777, https://doi.org/10.1021/jf050008y . [all data]

Salehi, Sefidkon, et al., 2005
Salehi, P.; Sefidkon, F.; Bazzaz Tolami, L.; Sonboli, A., Essential oil composition of Salvia palaestina Benth. from Iran, Flavour Fragr. J., 2005, 20, 5, 525-527, https://doi.org/10.1002/ffj.1448 . [all data]

Marongiu, Porcedda, et al., 2004
Marongiu, B.; Porcedda, A.P.S.; Casu, R.; Pierucci, P., Chemical composition of the oil and supercritical CO₂ extract of Schinus molle L., Flavour Fragr. J., 2004, 19, 6, 554-558, https://doi.org/10.1002/ffj.1350 . [all data]

Sadraei, Ghannadi, et al., 2003
Sadraei, H.; Ghannadi, A.; Malekshahi, K., Composition of the essential oil of Asa-foetida and its spasmolytic action, Saudi Pharmaceutical Journal, 2003, 11, 3, 136-140. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Zenkevich, 1999
Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 1999, 35, 1, 30-37. [all data]

Notes

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• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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