α-Phellandrene

Formula: C₁₀H₁₆
Molecular weight: 136.2340
IUPAC Standard InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
IUPAC Standard InChIKey: OGLDWXZKYODSOB-UHFFFAOYSA-N
CAS Registry Number: 99-83-2
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.
Stereoisomers:
- (+)-α-phellandrene
- (+)-(4S)-α-phellandrene
Other names: 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-; α-Fellandrene; p-Mentha-1,5-diene; 5-Isopropyl-2-methyl-1,3-cyclohexadiene; 2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene; 4-Isopropyl-1-methyl-1,5-cyclohexadiene; 2-Methyl-5-isopropyl-1,3-cyclohexadiene; alpha-Phellandrene; 5-Isopropyl-2-methyl-cyclohexa-1,3-diene; Menthadiene; Phellandrene; L-Phellandrene; 5-isopropyl-2-methylcyclohexa-1,3-diene (α-phellandrene); (-)-α-phellandrene; α-phellanderene
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Kovats' RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5	HP-5MS	HP-5MS	DB-5
Column length (m)	30.	30.	30.	60.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.26	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	40.	60.
T_end (C)	240.	246.	280.	250.
Heat rate (K/min)	3.	3.	2.	3.	3.
Initial hold (min)	3.		8.	1.
Final hold (min)			30.	20.
I	996.	1005.	1007.	1010.	1006.
Reference	Kartal N., Sokmen M., et al., 2007	Adams, González Elizondo, et al., 2006	Hazzit, Baaliouamer, et al., 2006	Jalali-Heravi, Zekavat, et al., 2006	Lucero, Fredrickson, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5MS	BP-1	SPB-1	DB-5	DB-5
Column length (m)	30.	25.	30.	30.	30.
Carrier gas	He	N2	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.26	0.26
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	60.	60.
T_end (C)	280.	220.	240.	246.	246.
Heat rate (K/min)	3.	5.	4.	3.	3.
Initial hold (min)			4.
Final hold (min)	30.	13.	2.
I	985.	995.	994.	1003.	1005.
Reference	Marongiu, Porcedda, et al., 2006	Raina, Verma, et al., 2006	Walde, Jyothirmayi, et al., 2006	Adams, Morris, et al., 2005	Adams and Nguyen, 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	BP-5	DB-5MS	DB-5	DB-5
Column length (m)	30.	50.	30.	30.
Carrier gas	He	He	He	Helium
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25
T_start (C)	50.	50.	60.	60.	60.
T_end (C)	250.	260.	240.	255.	240.
Heat rate (K/min)	3.	5.	3.	3.	3.
Initial hold (min)	10.	2.
Final hold (min)	5.	5.
I	1003.	1003.	1003.	1006.	1005.
Reference	Asuming, Beauchamp, et al., 2005	Baranauskiene, Venskutonis, et al., 2005	Maia, Andrade, et al., 2005	Medina, Lucero, et al., 2005	Shatar S., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5MS	BPX-5	SPB-5	HP-5	DB-5
Column length (m)	30.	25.	60.	30.	25.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.22	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	1.	0.25	0.25
T_start (C)	60.	60.	60.	60.	60.
T_end (C)	180.	240.	200.	260.	180.
Heat rate (K/min)	3.	3.	4.	3.	5.
Initial hold (min)	15.				6.
Final hold (min)			30.		15.
I	1000.	1023.	1010.	1006.	1002.
Reference	Angioni, Barra, et al., 2004	El-Ghorab, Mansour, et al., 2004	Gauvin, Lecomte, et al., 2004	Lopes, Strobl, et al., 2004	Merle, Morón, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 5 CB	HP-5MS	DB-5	HP-5MS	HP-5
Column length (m)	25.	30.	50.	30.	30.
Carrier gas	H2	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.32	0.25	0.25
Phase thickness (μm)	0.15	0.25	0.25	0.25	1.
T_start (C)	50.	70.	50.	50.	40.
T_end (C)	230.	250.	280.	280.	250.
Heat rate (K/min)	3.	3.	5.	4.	5.
Initial hold (min)		5.	2.	2.	1.
Final hold (min)			10.	10.
I	999.	1003.	1011.	1000.	1012.
Reference	Ogunwande, Olawore, et al., 2004	Siani, Garrido, et al., 2004	Baranauskiene, Venskutonis, et al., 2003	Baranauskiene, Venskutonis, et al., 2003, 2	Bouzouita, Kachouri, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	CP Sil 5 CB	CP Sil 5 CB	DB-5	DB-5
Column length (m)	30.	25.	25.	60.	25.
Carrier gas	He	He	H2	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.22
Phase thickness (μm)	0.25	0.15	0.15	1.	0.25
T_start (C)	60.	50.	50.	40.	60.
T_end (C)		230.	230.	230.	240.
Heat rate (K/min)	3.	3.	3.	3.	3.
Initial hold (min)				5.
Final hold (min)				2.
I	1006.	1002.	1002.	1013.	971.
Reference	Lucero, Estell, et al., 2003	Ogunwande, Olawore, et al., 2003	Ogunwande, Olawore, et al., 2003, 2	Buchin, Salmon, et al., 2002	El-Ghorab, Fadel, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Methyl Silicone	SE-30	BP-1	BP-1	BP-1
Column length (m)	50.	25.	60.	25.	25.
Carrier gas	He	He	N2	N2	N2
Substrate
Column diameter (mm)	0.25	0.22	0.32	0.32	0.55
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	70.	70.	60.	60.	60.
T_end (C)	240.	220.	220.	220.	220.
Heat rate (K/min)	4.	4.	5.	5.	5.
Initial hold (min)
Final hold (min)				15.	15.
I	992.	994.	1001.	999.	999.
Reference	Palá-Paúl, Pérez-Alonso, et al., 2002	Palá-Paúl, Velasco-Negueruela, et al., 2002	Raina, Lal, et al., 2002	Raina, Srivastava, et al., 2002	Raina, Srivastava, et al., 2002, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Cross-Linked Methylsilicone	HP-5MS	HP-5	PTE-5	BP-1
Column length (m)	50.	30.	50.	60.	25.
Carrier gas	He	He	He	H2	N2
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.32	0.55
Phase thickness (μm)	0.25	0.25	0.25	0.39	0.25
T_start (C)	100.	50.	50.	60.	60.
T_end (C)	280.	250.	250.	285.	220.
Heat rate (K/min)	4.	3.	2.5	4.3	5.
Initial hold (min)			5.
Final hold (min)					15.
I	998.	1005.	1002.	1008.	995.
Reference	Rajeswara Rao, Kaul, et al., 2002	Salido, Altarejos, et al., 2002	Yáñez, Pinzón, et al., 2002	Gudzic, Dordevic, et al., 2001	Jain, Aggarwal, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	DB-5	DB-1	BP-1	HP-1
Column length (m)	25.	30.	50.	25.	25.
Carrier gas	N2	H2	N2	N2	He
Substrate
Column diameter (mm)	0.55	0.20	0.25	0.55	0.2
Phase thickness (μm)	0.25		0.25	0.25	0.25
T_start (C)	60.	60.	80.	60.	100.
T_end (C)	220.	240.	225.	220.	220.
Heat rate (K/min)	5.	3.	4.	5.	4.
Initial hold (min)
Final hold (min)	15.			15.
I	1003.	1003.	995.	994.	995.
Reference	Jain, Srivastava, et al., 2001	Moreira, Sousa, et al., 2001	Palá-Paúl, Velasco-Negueruela, et al., 2001	Raina, Srivastava, et al., 2001	Rajeswara Rao, 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-1	SE-54	DB-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He			He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.26	0.26
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	80.	80.	60.	60.
T_end (C)	260.	225.	225.	246.	240.
Heat rate (K/min)	2.	4.	4.	3.	3.
Initial hold (min)	5.
Final hold (min)	20.
I	994.	1017.	995.	1005.	1005.
Reference	Senatore and Rigano, 2001	Abella, Cortella, et al., 2000	Abella, Cortella, et al., 2000	Adams, 2000	Adams, 2000, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-54	DB-5	SE-30	HP-5	BP-1
Column length (m)	30.	30.	25.	30.	25.
Carrier gas		He	He	He	N2
Substrate
Column diameter (mm)	0.26	0.26	0.22	0.32	0.50
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	70.	70.	60.
T_end (C)	246.	246.	220.	250.	220.
Heat rate (K/min)	3.	3.	5.	3.	5.
Initial hold (min)
Final hold (min)					10.
I	1005.	1005.	996.	1005.	997.
Reference	Adams, 2000, 3	Adams, 2000, 4	Kardali, Velasco-Negueruela, et al., 2000	Ramos, Siani, 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	DB-5	SE-30	OV-101	DB-5	DB-5
Column length (m)	30.	25.	25.	30.	30.
Carrier gas	He	He
Substrate
Column diameter (mm)	0.26	0.2	0.32	0.25	0.25
Phase thickness (μm)	0.25
T_start (C)	60.	60.	50.	60.	60.
T_end (C)	246.	180.	200.	240.	240.
Heat rate (K/min)	3.	3.	5.	3.	3.
Initial hold (min)		10.
Final hold (min)
I	1005.	998.	1000.	1005.	1006.
Reference	Adams, 1999	Jantan I. and Ahmad A.S., 1999	Kuiate, Zollo, et al., 1999	Lopes, Kato, et al., 1999	Lopes, Kato, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	HP-5MS	DB-5	BP-1	BP-1
Column length (m)	30.	30.	30.	50.	50.
Carrier gas	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.33	0.25	0.25	0.25	0.25
T_start (C)	40.	70.	60.	60.	60.
T_end (C)	260.	250.	240.	260.	260.
Heat rate (K/min)	2.	3.	3.	2.	2.
Initial hold (min)	5.	5.
Final hold (min)	20.
I	998.	1003.	1008.	1000.	1002.
Reference	Senatore and de Feo, 1999	Siani, Ramos, et al., 1999	da Silva, Andrade, et al., 1999	Vera and Chane-Ming, 1999	Vera and Chane-Ming, 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	BP-1	Methyl Silicone	DB-5	DB-5
Column length (m)	60.	25.	25.	30.	30.
Carrier gas	He	N2	N2	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.5	0.25	0.25
Phase thickness (μm)	0.25			0.25	0.25
T_start (C)	50.	60.	60.	40.	40.
T_end (C)	250.	220.	220.	250.	250.
Heat rate (K/min)	3.	5.	5.	2.	2.
Initial hold (min)	5.			5.	5.
Final hold (min)	10.			20.	20.
I	994.	997.	998.	998.	998.
Reference	Bylaite, Venskutonis, et al., 1998	Kulkarni, Mallavarapu, et al., 1998	Mallavarapu, Rao, et al., 1998	Senatore, Urrunaga Soria, et al., 1998	Senatore, 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	BPX-5	SPB-1	DB-5	DB-5
Column length (m)	50.	50.	30.	30.	30.
Carrier gas	He	N2	He	He	He
Substrate
Column diameter (mm)	0.22	0.22	0.32	0.25	0.25
Phase thickness (μm)	1.	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	40.	60.
T_end (C)	220.	185.	250.	250.	240.
Heat rate (K/min)	3.	2.	5.	2.	3.
Initial hold (min)		10.	2.	5.
Final hold (min)			5.	20.
I	1000.	1002.	1001.	998.	1004.
Reference	Breheret, Talou, et al., 1997	Fournier, Hadjiakhoondi, et al., 1997	Jayaprakasha, Jaganmohan Rao, et al., 1997	Senatore, Urrunaga Soria, et al., 1997	Tellez, Estell, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-30	OV-101	SE-30	DB-5	DB-5
Column length (m)	25.	50.	25.	30.	30.
Carrier gas	N2	N2	N2
Substrate
Column diameter (mm)	0.2	0.25	0.2
Phase thickness (μm)		0.2
T_start (C)	60.	80.	60.	40.	40.
T_end (C)	180.	200.	180.	210.	210.
Heat rate (K/min)	3.	2.	3.	2.	2.
Initial hold (min)	10.		10.	2.	2.
Final hold (min)	1.	60.	1.	120.	120.
I	998.	1002.	998.	999.	1000.
Reference	Jantan, Ahmad, et al., 1996	Padrayuttawat, Tamura, et al., 1996	Jantan, Ali, et al., 1995	Loayza, Abujder, et al., 1995	Loayza, Abujder, et al., 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	SPB-1	Methyl Silicone	SE-54	BP-1
Column length (m)	25.	50.	12.	30.	50.
Carrier gas	N2	He		He	H2
Substrate
Column diameter (mm)	0.25	0.20	0.5	0.25	0.33
Phase thickness (μm)				0.25
T_start (C)	50.	35.	70.	0.	65.
T_end (C)	200.	200.	250.	250.	220.
Heat rate (K/min)	5.	3.	4.	12.	5.
Initial hold (min)		5.		12.	2.
Final hold (min)		20.	15.
I	998.	1003.	1009.0	997.	1000.
Reference	Menut, Molangui, et al., 1995	Wong and Tie, 1993	Rao, Rajanikanth, et al., 1989	Rembold, Wallner, et al., 1989	Ekundayo, Laakso, et al., 1988
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	DB-1	DB-1
Column length (m)	60.	60.
Carrier gas	He	He
Substrate
Column diameter (mm)	0.25	0.25
Phase thickness (μm)	1.	1.
T_start (C)	40.	40.
T_end (C)	250.	250.
Heat rate (K/min)	12.	4.
Initial hold (min)	4.
Final hold (min)
I	1027.	1013.
Reference	Burns and Tingey, 1983	Burns and Tingey, 1983
Comment	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]

Adams, González Elizondo, et al., 2006
Adams, R.P.; González Elizondo, M.S.; González Elizondo, M.; Slinkman, E., DNA fingerprinting and terpenoid analysis of Juniperus blancoi var. huehuentensis (Cupressaceae), a new subalpine variety from Durango, Mexico, Biochem. Syst. Ecol., 2006, 34, 3, 205-211, https://doi.org/10.1016/j.bse.2005.11.004 . [all data]

Hazzit, Baaliouamer, et al., 2006
Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 2006, 54, 17, 6314-6321, https://doi.org/10.1021/jf0606104 . [all data]

Jalali-Heravi, Zekavat, et al., 2006
Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 2006, 1114, 1, 154-163, https://doi.org/10.1016/j.chroma.2006.02.034 . [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]

Marongiu, Porcedda, et al., 2006
Marongiu, B.; Porcedda, S.; Piras, A.; Sanna, G.; Murreddu, M.; Loddo, R., Extraction of Juniperus communis L. ssp. nana Willd. essential oil by supercritical carbon dioxide, Flavour Fragr. J., 2006, 21, 1, 148-154, https://doi.org/10.1002/ffj.1549 . [all data]

Raina, Verma, et al., 2006
Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 2006, 21, 1, 140-142, https://doi.org/10.1002/ffj.1547 . [all data]

Walde, Jyothirmayi, et al., 2006
Walde, S.G.; Jyothirmayi, T.; Prabhakara Rao, P.G.; Srinivas, P., Flavour volatiles of flowers and stalks of Murraya koenigii L., Flavour Fragr. J., 2006, 21, 4, 581-584, https://doi.org/10.1002/ffj.1737 . [all data]

Adams, Morris, et al., 2005
Adams, R.P.; Morris, J.A.; Pandey, R.N.; Schwarzbach, A.E., Cryptic speciation between Juniperus deltoides and Juniperus oxycedrus (Cupressaceae) in the Mediterranean, Biochem. Syst. Ecol., 2005, 33, 8, 771-787, https://doi.org/10.1016/j.bse.2005.01.001 . [all data]

Adams and Nguyen, 2005
Adams, R.P.; Nguyen, S., Infra-specific variation in Juniperus deppeana and F. Sperryi in the Davis Mountains of Texas: variation in leaf essential oils and random amplified polymorphic DNAS (RAPDS), Phytologia, 2005, 87, 2, 96-108. [all data]

Asuming, Beauchamp, et al., 2005
Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 2005, 33, 1, 17-26, https://doi.org/10.1016/j.bse.2004.06.005 . [all data]

Baranauskiene, Venskutonis, et al., 2005
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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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