Sesquicineole

Formula: C₁₅H₂₆O
Molecular weight: 222.3663
IUPAC Standard InChI: InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3/t13?,14-,15?
IUPAC Standard InChIKey: BAQRIYKLDIPFQB-JNNQLUTISA-N
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Sesquicineole
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Normal alkane RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	CP Sil 8 CB	CP Sil 8 CB	CP Sil 8 CB	CP Sil 5 CB
Column length (m)	30.	50.	50.	50.	25.
Carrier gas	Helium	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25
Program	50 0C m6 0C/min -> 140 0C 5 0C/min -> 160 0C (1 min) 10 0C/min -> 200 0C	60C(2min) => 5C/min => 160C (1min) => 10C/min => 250C (2min)	60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (2min)	60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C(2min)	not specified
I	1516.	1514.	1514.	1514.	1507.
Reference	Courtois, Paine, et al., 2009	Judpentienë and Mockutë, 2004	Mockute and Judzentiene, 2002	Mockute and Judzentiene, 2002, 2	Weyerstahl, Marschall, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	CP Sil 5 CB
Column length (m)	25.
Carrier gas	N2
Substrate
Column diameter (mm)
Phase thickness (μm)	0.39
Program	not specified
I	1507.
Reference	Weyerstahl, Marschall, et al., 1998
Comment	MSDC-RI

References

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Courtois, Paine, et al., 2009
Courtois, E.A.; Paine, C.E.; Blandinieres, P.-A.; Stien, D.; Bessiere, J.-M.; Houel, E.; Baraloto, C.; Chave, J., Diversity of the volatile organic compounds emitted by 55 species of tropical trees: a survey in French Guiana, J. Chem. Ecol., 2009, 35, 11, 1349-1362, https://doi.org/10.1007/s10886-009-9718-1 . [all data]

Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D., Chemical composition of essential oils produced by pink flower inflorescences of wild Achillea millefolium L., Chemija, 2004, 15, 28-32. [all data]

Mockute and Judzentiene, 2002
Mockute, D.; Judzentiene, A., Chemotypes of the essential oils of Achillea millefolium L. ssp. millefolium growing wild in Eastern Lithuania, Chemija, 2002, 13, 3, 168-173. [all data]

Mockute and Judzentiene, 2002, 2
Mockute, D.; Judzentiene, A., Chemical composition of the essential oils of Achillea millefolium L. ssp. millefolium (yarrow) growing wild in Vilnius, Chemija, 2002, 13, 2, 97-102. [all data]

Weyerstahl, Marschall, et al., 2000
Weyerstahl, P.; Marschall, H.; Splittgerber, U.; Wolf, D.; Surburg, H., Constituents of Haitian vetiver oil, Flavour Fragr. J., 2000, 15, 6, 395-412, https://doi.org/10.1002/1099-1026(200011/12)15:6<395::AID-FFJ930>3.0.CO;2-9 . [all data]

Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 1998, 13, 6, 377-388, https://doi.org/10.1002/(SICI)1099-1026(199811/12)13:6<377::AID-FFJ755>3.0.CO;2-F . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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