1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-

Formula: C₁₅H₂₆O
Molecular weight: 222.3663
IUPAC Standard InChI: InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
IUPAC Standard InChIKey: FQTLCLSUCSAZDY-SDNWHVSQSA-N
CAS Registry Number: 40716-66-3
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.
Species with the same structure:
- β-Nerolidol
- β-Nerolidol
Stereoisomers:
Other names: (.+/-.)-trans-Nerolidol; (6E)-Nerolidol; E-Nerolidol; Nerolidol, E-; Nerolidol, trans; trans-Nerolidol; trans-3,7,11-Trimethyl-dodeca-1,6,10-trien-3-ol; 3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol, (E)-; α-Nerolidol; trans-β-Nerolidol; Trans-(E)-Nerolidol; (E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
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Kovats' 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	CP Sil 8 CB	DB-5MS	BP-1	BP-1	BP-1
Column length (m)	50.	30.	25.	25.	25.
Carrier gas	He	He	N2	N2	N2
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
Program	60C(1min) => 3C/min => 70C => 15C/min => 170C(8min) => 5C/min => 250C	60C(5min) => 2C/min => 140C= 5C/min => 250C(5min)	60C => 5C/min => 220C(5min) => 3C/min => 245C(5min)	60C => 5C/min => 220C (5min) => 3C/min => 245 C (5min)	60C => 5C/min => 220C(5min) => 3C/min => 245C(5min)
I	1563.	1573.	1548.	1552.	1557.
Reference	Radusiene, Judzentiene, et al., 2005	Tuberoso, Kowalczyk, et al., 2005	Dwivedi, Khan, et al., 2004	Khan, Srivastava, et al., 2003	Raina, Srivastava, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	HP-5	DB-5	DB-5	DB-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	N2	H2			He
Substrate
Column diameter (mm)	0.32	0.32	0.26	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
Program	60 C 5 C/min -> 220 C (5 min) 3 C/min -> 245 C (5 min)	60 0C (8 min) 3 K/min -> 180 0C 20 K/min (20 min)	not specified	50C(5min) => 2C/min => 250C (60min) => 2C/min => 270C => 1C/min => 290C	40C => 2C/min => 60C => 4C/min => 240C
I	1552.	1569.	1564.	1541.	1559.
Reference	Khan, Srivastava, et al., 2002	Frizzo, Serafini, et al., 2001	Adams, 1998	Roscigno, 1998	Santos, Andrade, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Kovats' RI, non-polar column, custom temperature program, Notes

Radusiene, Judzentiene, et al., 2005
Radusiene, J.; Judzentiene, A.; Bernotiene, G., Essential oil composition and variability of Hypericum perforatum L. growing in Lithuania, Biochem. Syst. Ecol., 2005, 33, 2, 113-124, https://doi.org/10.1016/j.bse.2004.06.010 . [all data]

Tuberoso, Kowalczyk, et al., 2005
Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessì, S.; Cabras, P., Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All., J. Agric. Food Chem., 2005, 53, 26, 10148-10153, https://doi.org/10.1021/jf0518913 . [all data]

Dwivedi, Khan, et al., 2004
Dwivedi, S.; Khan, M.; Srivastava, S.K.; Syamasunnder, K.V.; Srivastava, A., Essential oil composition of different accessions of Mentha × piperita L. grown on the northern plains of India, Flavour Fragr. J., 2004, 19, 5, 437-440, https://doi.org/10.1002/ffj.1333 . [all data]

Khan, Srivastava, et al., 2003
Khan, M.; Srivastava, S.K.; Jain, N.; Syamasundar, K.V.; Yadav, A.K., Chemical composition of fruit and stem essential oils of Lantana camara from northern India, Flavour Fragr. J., 2003, 18, 5, 376-379, https://doi.org/10.1002/ffj.1197 . [all data]

Raina, Srivastava, et al., 2003
Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S., Essential oil composition of Cymbopogon martinii from different places in India, Flavour Fragr. J., 2003, 18, 4, 312-315, https://doi.org/10.1002/ffj.1222 . [all data]

Khan, Srivastava, et al., 2002
Khan, M.; Srivastava, S.K.; Syamasundar, K.V.; Singh, M.; Naqvi, A.A., Chemical composition of leaf and flower essential oil of Lantana camara from India, Flavour Fragr. J., 2002, 17, 1, 75-77, https://doi.org/10.1002/ffj.1047 . [all data]

Frizzo, Serafini, et al., 2001
Frizzo, C.D.; Serafini, L.A.; Dellacassa, E.; Lorenzo, D.; Moyna, P., Essential oil of Baccharis uncinella DC. from Southern Brazil, Flavour Fragr. J., 2001, 16, 4, 286-288, https://doi.org/10.1002/ffj.998 . [all data]

Adams, 1998
Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 1998, 26, 6, 637-645, https://doi.org/10.1016/S0305-1978(98)00020-9 . [all data]

Roscigno, 1998
Roscigno, G., Estrazione supercritica di principi farmaceutici e biopesticidi, Tesi di Laurea, Universita degli Studi di Salerno, Salerno, Italy, 1998, 121. [all data]

Santos, Andrade, et al., 1998
Santos, A.S.; Andrade, E.H.A.; Zoghbi, M.G.B.; Maia, J.G.S., Volatile constituents of fruits of Annona glabra L. from Brazil, Flavour Fragr. J., 1998, 13, 3, 148-150, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<148::AID-FFJ711>3.0.CO;2-Y . [all data]

Notes

Go To: Top, Kovats' RI, non-polar column, custom temperature program, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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