1,3,6-Octatriene, 3,7-dimethyl-, (Z)-

Formula: C₁₀H₁₆
Molecular weight: 136.2340
IUPAC Standard InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
IUPAC Standard InChIKey: IHPKGUQCSIINRJ-NTMALXAHSA-N
CAS Registry Number: 3338-55-4
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.
Species with the same structure:
- Octane, 2,6-dimethyl-, hexadehydro deriv.
Stereoisomers:
- β-Ocimene
- trans-β-Ocimene
Other names: β-cis-Ocimene; cis-β-Ocimene; cis-3,7-Dimethyl-1,3,6-octatriene; Ocimene, cis-β-; (Z)-Ocimene; cis-Ocimene; (3Z)-3,7-Dimethyl-1,3,6-octatriene; β-Ocimene, (Z)-; β-(Z)-Ocimene; (Z)-β-Ocimene; (Z)-3,7-Dimethyl-1,3,6-octatriene; 1,3,6-Octatriene, 3,7-dimethyl-, (3Z)-; (Z)-3,7-Dimethylocta-1,3,6-triene; ocimene-y; β-Ocymene, (Z)-; (Z)- β-Ocimene (cis-ocimene); p-cis-Ocimene
Information on this page:
Other data available:
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Kovats' RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5MS	DB-5	HP-5	SPB-1
Column length (m)	30.	30.	30.	25.	30.
Carrier gas	He	He	He		He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.2	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.33	0.25
T_start (C)	50.	60.	60.	60.	60.
T_end (C)	240.	180.		240.	240.
Heat rate (K/min)	3.	3.	3.	3.	4.
Initial hold (min)	3.				4.
Final hold (min)		15.			2.
I	1039.	1034.	1041.	1040.	1038.
Reference	Kartal N., Sokmen M., et al., 2007	Angioni, Barra, et al., 2006	Lucero, Fredrickson, et al., 2006	Oliveira, Leitao, et al., 2006	Walde, Jyothirmayi, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5MS	DB-5	BP-1	BP-1
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	60.	60.
T_end (C)	250.	240.	255.	245.	245.
Heat rate (K/min)	3.	3.	3.	5.	5.
Initial hold (min)	10.
Final hold (min)	5.			10.	10.
I	1037.	1041.	1041.	1031.	1031.
Reference	Asuming, Beauchamp, et al., 2005	Maia, Andrade, et al., 2005	Medina, Lucero, et al., 2005	Rajeswara Rao, Kaul, et al., 2005	Rao, Kaul, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-5	DB-5	CP Sil 8 CB	DB-1
Column length (m)	60.	30.	30.	30.	50.
Carrier gas	He	He	He	H2	N2
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	1.	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	50.	95.
T_end (C)	200.	260.	300.	220.	240.
Heat rate (K/min)	4.	3.	5.	3.	4.
Initial hold (min)				2.
Final hold (min)	30.
I	1035.	1041.	1031.	1038.	1038.
Reference	Gauvin, Lecomte, et al., 2004	Lopes, Strobl, et al., 2004	Santos, Lopes, et al., 2004	Schwob, Bessiere, et al., 2004	Velasco-Negueruela, Sanz, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-1	BP-1	DB-5	HP-5MS	HP-5MS
Column length (m)	30.	39.	50.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	50.	50.	60.
T_end (C)	250.	280.	280.	280.	280.
Heat rate (K/min)	2.	4.	5.	4.	3.
Initial hold (min)	2.	4.	2.	2.
Final hold (min)	5.		10.	10.
I	1064.	1034.	1054.	1037.	1022.
Reference	Yadav, Chauhan, et al., 2004	Asghari, Sajjadi, et al., 2003	Baranauskiene, Venskutonis, et al., 2003	Baranauskiene, Venskutonis, et al., 2003, 2	Couladis, Chinou, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5	BP-1	DB-5	DB-5
Column length (m)	30.	30.	25.	30.	60.
Carrier gas	He	He	N2	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	1.
T_start (C)	60.	60.	60.	50.	40.
T_end (C)	280.		220.	250.	230.
Heat rate (K/min)	3.	3.	5.	0.5	3.
Initial hold (min)				5.	5.
Final hold (min)			15.	10.	2.
I	1051.	1041.	1033.	1037.	1041.
Reference	Gkinis, Tzakou, et al., 2003	Lucero, Estell, et al., 2003	Raina, Srivastava, et al., 2003	Viña and Murillo, 2003	Buchin, Salmon, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-30	HP-5	CP Sil 5 CB	Methyl Silicone	SE-30
Column length (m)	30.	30.	25.	50.	25.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.22
Phase thickness (μm)		0.25		0.25	0.25
T_start (C)	60.	60.	50.	70.	70.
T_end (C)	240.	200.	230.	240.	220.
Heat rate (K/min)	4.	4.	3.	4.	4.
Initial hold (min)		1.
Final hold (min)		15.
I	1040.	1039.	1029.	1035.	1017.
Reference	Juliani, Koroch, et al., 2002	Juliani and Simon, 2002	Kasali, Adio, et al., 2002	Palá-Paúl, Pérez-Alonso, et al., 2002	Palá-Paúl, Velasco-Negueruela, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	BP-1	Cross-Linked Methylsilicone	BP-1	BP-1
Column length (m)	60.	25.	50.	25.	25.
Carrier gas	N2	N2	He	N2	N2
Substrate
Column diameter (mm)	0.32	0.55	0.2	0.5	0.5
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	100.	60.	60.
T_end (C)	220.	220.	280.	220.	220.
Heat rate (K/min)	5.	5.	4.	5.	5.
Initial hold (min)
Final hold (min)		15.		10.	10.
I	1035.	1030.	1028.	1028.	1028.
Reference	Raina, Lal, et al., 2002	Raina, Srivastava, et al., 2002	Rajeswara Rao, Kaul, et al., 2002	Rajeswara Rao, 2002	Rajeswara Rao, 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	BP-1	HP-5MS	BP-1	HP-5
Column length (m)	25.	25.	30.	30.	50.
Carrier gas			He	N2	He
Substrate
Column diameter (mm)	0.5	0.5	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	50.	60.	50.
T_end (C)	220.	220.	250.	220.	250.
Heat rate (K/min)	5.	5.	3.	5.	2.5
Initial hold (min)					5.
Final hold (min)	10.	10.		13.
I	1028.	1028.	1037.	1029.	1043.
Reference	Rao B.R.R., 2002	Rao B.R.R., 2002	Salido, Altarejos, et al., 2002	Shawl, Srivastava, et al., 2002	Yáñez, Pinzón, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	BP-1	HP-5	DB-1	DB-1
Column length (m)	25.	25.	25.	28.	50.
Carrier gas	He	N2	H2	He	N2
Substrate
Column diameter (mm)	0.20	0.55	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.52	0.25	0.25
T_start (C)	50.	60.	40.	50.	80.
T_end (C)	240.	220.	240.	270.	225.
Heat rate (K/min)	5.	5.	4.	4.5	4.
Initial hold (min)				1.
Final hold (min)		15.
I	1040.	1028.	1040.	1017.	1023.
Reference	Akrout, Chemli, et al., 2001	Jain, Aggarwal, et al., 2001	Kitic, Palic, et al., 2001	Nagalakshmi, Thangadurai, et al., 2001	Palá-Paúl, Velasco-Negueruela, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	DB-5	BP-1	BP-1
Column length (m)	30.	30.	30.	25.	25.
Carrier gas	He		He	N2	N2
Substrate
Column diameter (mm)	0.25	0.25	0.26	0.5	0.50
Phase thickness (μm)	0.25	0.25	0.25		0.25
T_start (C)	40.	80.	60.	60.	60.
T_end (C)	260.	225.	240.	220.	220.
Heat rate (K/min)	2.	4.	3.	5.	5.
Initial hold (min)	5.
Final hold (min)	20.			10.	10.
I	1032.	1033.	1040.	1028.	1028.
Reference	Senatore and Rigano, 2001	Abella, Cortella, et al., 2000	Adams, 2000	Rao, Kaul, et al., 2000	Rao, Sastry, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-30	SPB-1	OV-101	DB-5	DB-5
Column length (m)	25.	30.	25.	30.	30.
Carrier gas	He	He		He	He
Substrate
Column diameter (mm)	0.2	0.32	0.32	0.25	0.25
Phase thickness (μm)		0.25		0.33	0.25
T_start (C)	60.	50.	50.	40.	60.
T_end (C)	180.	250.	200.	260.	240.
Heat rate (K/min)	3.	2.	5.	2.	3.
Initial hold (min)	10.	3.		5.
Final hold (min)		5.		20.
I	1028.	1044.	1028.	1034.	1035.
Reference	Jantan I. and Ahmad A.S., 1999	John, Rao, et al., 1999	Kuiate, Zollo, et al., 1999	Senatore and de Feo, 1999	da Silva, Andrade, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	BP-1	DB-1	CP Sil 5 CB	BP-1
Column length (m)	50.	50.	60.	25.	25.
Carrier gas			He		N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25
T_start (C)	60.	60.	50.	60.	60.
T_end (C)	260.	260.	250.	280.	220.
Heat rate (K/min)	2.	2.	3.	5.	5.
Initial hold (min)			5.
Final hold (min)			10.
I	1025.	1029.	1025.	1036.	1028.
Reference	Vera and Chane-Ming, 1999	Vera and Chane-Ming, 1999	Bylaite, Venskutonis, et al., 1998	Kaul and Vats, 1998	Kulkarni, Mallavarapu, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Methyl Silicone	DB-5	DB-5	DB-5	DB-1
Column length (m)	25.	30.	30.	30.	30.
Carrier gas	N2	He	He	He	He
Substrate
Column diameter (mm)	0.5	0.25	0.25	0.25	0.23
Phase thickness (μm)		0.25	0.25	0.25
T_start (C)	60.	40.	40.	60.	50.
T_end (C)	220.	250.	250.	240.	200.
Heat rate (K/min)	5.	2.	2.	4.	3.
Initial hold (min)		5.	5.
Final hold (min)		20.	20.
I	1030.	1034.	1034.	1039.	1029.
Reference	Mallavarapu, Rao, et al., 1998	Senatore, Urrunaga Soria, et al., 1998	Senatore, 1998	Zoghbi, Andrade, et al., 1998	Fiorini, Fourasté, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	SE-30	SE-30	DB-1	Methyl Silicone
Column length (m)	30.	25.	25.	28.	12.
Carrier gas	He	N2	N2	He
Substrate
Column diameter (mm)	0.25	0.2	0.2	0.25	0.5
Phase thickness (μm)	0.25			0.25
T_start (C)	60.	60.	60.	50.	70.
T_end (C)	240.	180.	180.	270.	250.
Heat rate (K/min)	3.	3.	3.	4.	4.
Initial hold (min)		10.	10.	1.
Final hold (min)		1.	1.		15.
I	1040.	1028.	1028.	1026.	1021.7
Reference	Tellez, Estell, et al., 1997	Jantan, Ahmad, et al., 1996	Jantan, Ali, et al., 1995	Saad, El-Sharkawy, et al., 1995	Rao, Rajanikanth, et al., 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	BP-1	DB-1	DB-1
Column length (m)	50.	50.	60.	60.
Carrier gas	He	H2	He	He
Substrate
Column diameter (mm)		0.33	0.25	0.25
Phase thickness (μm)			1.	1.
T_start (C)	-100.	65.	40.	40.
T_end (C)	200.	220.	250.	250.
Heat rate (K/min)	2.	5.	12.	4.
Initial hold (min)		2.	4.
Final hold (min)
I	1030.	1042.	1038.	1035.
Reference	Bartley, 1988	Ekundayo, Laakso, et al., 1988	Burns and Tingey, 1983	Burns and Tingey, 1983
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

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

Kartal N., Sokmen M., et al., 2007
Kartal N.; Sokmen M.; Tepe B.; Daferera D.; Polissiou M.; Sokmen A., Investigation of the antioxidant properties of Ferula orientalis L. using a suitable extraction procedure, Food Chem., 2007, 100, 2, 584-589, https://doi.org/10.1016/j.foodchem.2005.09.084 . [all data]

Angioni, Barra, et al., 2006
Angioni, A.; Barra, A.; Coroneo, V.; Dessi, S.; Cabras, P., Chemical composition, seasonal variability, and antifungal activity of Lavandula stoechas L. ssp. stoechas essential oils from stem/leaves and flowers, J. Agric. Food Chem., 2006, 54, 12, 4364-4370, https://doi.org/10.1021/jf0603329 . [all data]

Lucero, Fredrickson, et al., 2006
Lucero, M.E.; Fredrickson, E.L.; Estell, R.E.; Morrison, A.A.; Richman, D.B., Volatile Composition of Gutierrezia sarothrae (Broom Snakeweed) as Determined by Steam Distillation and Solid Phase Microextraction, J. Essent. Oil Res., 2006, 18, 2, 121-125, https://doi.org/10.1080/10412905.2006.9699039 . [all data]

Oliveira, Leitao, et al., 2006
Oliveira, D.R.; Leitao, G.G.; Santos, S.S.; Bizzo, H.R.; Lopes, D.; Alviano, C.S.; Alviano, D.S.; Leitao, S.G., Ethnopharmacological study of two Lippia species from Oriximina, Brazil, J. Ethnopharmacol., 2006, 108, 1, 103-108, https://doi.org/10.1016/j.jep.2006.04.018 . [all data]

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Maia, J.G.S.; Andrade, E.H.A.; da Silva, A.C.M.; Oliveira, J.; Carreira, L.M.M.; Araújo, J.S., Leaf volatile oils from four Brazilian Xylopia species, Flavour Fragr. J., 2005, 20, 5, 474-477, https://doi.org/10.1002/ffj.1499 . [all data]

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Rao, Kaul, et al., 2005
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Gauvin, Lecomte, et al., 2004
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Baranauskiene, Venskutonis, et al., 2003
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Couladis, M.; Chinou, I.B.; Tzakou, O.; Petrakis, P.V., Composition and antimicrobial activity of the essential oil of Hypericum rumeliacum subsp. apollinis (Boiss. Heldr.), Phytother. Res., 2003, 17, 2, 152-154, https://doi.org/10.1002/ptr.1093 . [all data]

Gkinis, Tzakou, et al., 2003
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Rao B.R.R., 2002
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Akrout, Chemli, et al., 2001
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Senatore and Rigano, 2001
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Abella, Cortella, et al., 2000
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Adams, 2000
Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7 . [all data]

Rao, Kaul, et al., 2000
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Rao, Sastry, et al., 2000
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Jantan I. and Ahmad A.S., 1999
Jantan I.; Ahmad A.S., Oleoresins of three pinus species from malaysian pine plantations, ASEAN Review of BiodiversityEnvironment Conservation, 1999, November-December, 1-9. [all data]

John, Rao, et al., 1999
John, K.S.; Rao, L.J.M.; Bhat, S.G.; Rao, U.J.S.P., Characterization of aroma components of sap from different Indian mango varieties, Phytochemistry, 1999, 52, 5, 891-894, https://doi.org/10.1016/S0031-9422(99)00296-4 . [all data]

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Senatore and de Feo, 1999
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da Silva, Andrade, et al., 1999
da Silva, M.H.L.; Andrade, E.H.A.; Zoghbi, M.G.B.; Luz, A.I.R.; da Silva, J.D.; Maia, J.G.S., The essential oils of Lantana camara L. occurring in North Brazil, Flavour Fragr. J., 1999, 14, 4, 208-210, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<208::AID-FFJ811>3.0.CO;2-F . [all data]

Vera and Chane-Ming, 1999
Vera, R.R.; Chane-Ming, J., Chemical composition of the essential oil of marjoram (Origanum majorana L.) from Reunion Island, Food Chem., 1999, 66, 2, 143-145, https://doi.org/10.1016/S0308-8146(98)00018-1 . [all data]

Bylaite, Venskutonis, et al., 1998
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Kaul and Vats, 1998
Kaul, V.K.; Vats, S.K., Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses, Biochem. Syst. Ecol., 1998, 26, 3, 347-356, https://doi.org/10.1016/S0305-1978(97)00103-8 . [all data]

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Senatore, 1998
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Zoghbi, Andrade, et al., 1998
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Fiorini, Fourasté, et al., 1997
Fiorini, C.; Fourasté, I.; David, B.; Bessière, J.M., Composition of the flower, leaf, and stem essential oils from Laurus nobilis L., Flavour Fragr. J., 1997, 12, 2, 91-93, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<91::AID-FFJ623>3.0.CO;2-3 . [all data]

Tellez, Estell, et al., 1997
Tellez, M.R.; Estell, R.E.; Fredrickson, E.L.; Havstad, K.M., Essential oil of Dyssodia acerosa DC., J. Agric. Food Chem., 1997, 45, 8, 3276-3278, https://doi.org/10.1021/jf9701502 . [all data]

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Jantan, I.; Ahmad, A.S.; Ahmad, A.R.; Ali, N.A.M.; Ayop, N., Chemical composition of some citrus oils from Malaysia, J. Essent. Oil Res., 1996, 8, 6, 627-632, https://doi.org/10.1080/10412905.1996.9701030 . [all data]

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Saad, El-Sharkawy, et al., 1995
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Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 1989, 37, 3, 740-743, https://doi.org/10.1021/jf00087a036 . [all data]

Bartley, 1988
Bartley, J.P., Volatile flavours of Australian tropical fruits, Biomed. Environ. Mass Spectrom., 1988, 16, 1-12, 201-205, https://doi.org/10.1002/bms.1200160136 . [all data]

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Ekundayo, O.; Laakso, I.; Adegbola, R.-M.; Oguntimein, B.; Sofowora, A.; Hiltunen, R., Essential oil constituents of Ashanti pepper (Piper guineense) fruits (berries), J. Agric. Food Chem., 1988, 36, 5, 880-882, https://doi.org/10.1021/jf00083a001 . [all data]

Burns and Tingey, 1983
Burns, W.F.; Tingey, D.T., GC/MS Analysis of biogenic volatile hydrocarbons on a chemically-bonded fused silica column, J. Chromatogr. Sci., 1983, 21, 8, 341-345, https://doi.org/10.1093/chromsci/21.8.341 . [all data]

Notes

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

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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