Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-
- Formula: C10H16
- Molecular weight: 136.2340
- IUPAC Standard InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
- IUPAC Standard InChIKey: NDVASEGYNIMXJL-UHFFFAOYSA-N
- CAS Registry Number: 3387-41-5
- 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:
- Other names: 1-Isopropyl-4-methylenebicyclo[3.1.0]hexane; 4(10)-Thujene; Sabinen; Sabinene; (+)-Sabinene; THUJENE, 4(10)-; NSC 407278; Sabinene [ (1R, 5R)-(+), (1S, 5S)-(-) ]; α-Sabinene; Thuja-2,4(10)-diene; Sabinene (β-Thujene); 4-thujene; 1-isopropyl-4-methylenebicyclo[3.1.0]hexane (sabinene); β-Sabinene; thuj-4(10)-ene
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Kovats' RI, non-polar column, custom temperature program
Go To: Top, References, Notes
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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5MS | BP-1 | BP-1 | BP-1 | BP-1 |
| Column length (m) | 30. | 25. | 25. | 25. | 30. |
| Carrier gas | He | N2 | N2 | N2 | N2 |
| 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 |
| Program | 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) | 60C => 5.5C/min => 220C => 3.5C/min => 245C |
| I | 975. | 965. | 969. | 969. | 967. |
| Reference | Tuberoso, Kowalczyk, et al., 2005 | Dwivedi, Khan, et al., 2004 | Khan, Srivastava, et al., 2003 | Raina, Srivastava, et al., 2003 | Rao, Kaul, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-1 | BP-1 | HP-5 | AT-5 | AT-5 |
| Column length (m) | 15. | 30. | 30. | 60. | 60. |
| Carrier gas | He | N2 | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.317 | 0.32 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Program | 50C(4min) => (4C/min) => 90C => (10C/min)=300C(10min) | 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) | 60 C 4K/min -> 200 C 10 K/min -> 280 C | 60 C (1 min) 4 K/min -> 200 C 10 K/min -> 280 C |
| I | 959. | 969. | 969. | 972. | 970. |
| Reference | El-Shazly, Dorai, et al., 2002 | Khan, Srivastava, et al., 2002 | Frizzo, Serafini, et al., 2001 | Khouri, Usubillaga, et al., 2000 | Rojas and Usubillaga, 2000 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | Methyl Silicone | BP-1 | SF-96 |
| Column length (m) | 30. | 30. | 25. | 25. | 127. |
| Carrier gas | He | ||||
| Substrate | |||||
| Column diameter (mm) | 0.26 | 0.25 | 0.2 | 0.75 | |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Program | not specified | 40C => 2C/min => 60C => 4C/min => 240C | 50 0C 4 0C/min -> 180 0C 10 0C/min -> 250 0C | not specified | not specified |
| I | 976. | 973. | 963. | 976. | 972. |
| Reference | Adams, 1998 | Santos, Andrade, et al., 1998 | Machado, Militao, et al., 1995 | MacLeod, MacLeod, et al., 1988 | Okamoto, Ellison, et al., 1981 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | SF-96 |
| Column length (m) | 150. |
| Carrier gas | |
| Substrate | |
| Column diameter (mm) | 0.75 |
| Phase thickness (μm) | |
| Program | not specified |
| I | 972. |
| Reference | Malingré and Maarse, 1974 |
| Comment | MSDC-RI |
References
Go To: Top, Kovats' RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Rao, Kaul, et al., 2003
Rao, B.R.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S.,
Comparative composition of decanted and recovered essential oils of Eucalyptus citriodora Hook,
Flavour Fragr. J., 2003, 18, 2, 133-135, https://doi.org/10.1002/ffj.1157
. [all data]
El-Shazly, Dorai, et al., 2002
El-Shazly, A.; Dorai, G.; Wink, M.,
Chemical composition and biological activity of the essential oils of Senecio aegyptus var. discoideus Boiss.,
Z. Naturforsch., 2002, 57c, 434-439. [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]
Khouri, Usubillaga, et al., 2000
Khouri, N.; Usubillaga, A.; Rojas, L.B.; Galarraga, F.,
The essential oil of Espeletia weddellii Sch. Bip. ex Wedd.,
Flavour Fragr. J., 2000, 15, 4, 263-265, https://doi.org/10.1002/1099-1026(200007/08)15:4<263::AID-FFJ907>3.0.CO;2-Q
. [all data]
Rojas and Usubillaga, 2000
Rojas, L.B.; Usubillaga, A.,
Composition of the essential oil fo Satureja brownei (SW.) Briq. from Venezuela,
Flavour Fragr. J., 2000, 15, 1, 21-22, https://doi.org/10.1002/(SICI)1099-1026(200001/02)15:1<21::AID-FFJ861>3.0.CO;2-G
. [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]
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]
Machado, Militao, et al., 1995
Machado, S.M.F.; Militao, J.S.L.T.; Facundo, V.A.; Ribeiro, A.; de Morais, S.M.; de Alencar, J.W.; Filho, R.B.,
Essential Oil of Conyza sumatrensis (Retz) Walk,
J. Essent. Oil Res., 1995, 7, 1, 83-84, https://doi.org/10.1080/10412905.1995.9698470
. [all data]
MacLeod, MacLeod, et al., 1988
MacLeod, A.J.; MacLeod, G.; Subramanian, G.,
Volatile aroma constituents of orange,
Phytochemistry, 1988, 27, 7, 2185-2188, https://doi.org/10.1016/0031-9422(88)80123-7
. [all data]
Okamoto, Ellison, et al., 1981
Okamoto, R.A.; Ellison, B.O.; Kepner, R.E.,
Volatile terpenes in Sequoia sempervirens foliage. Changes in composition during maturation,
J. Agric. Food Chem., 1981, 29, 2, 324-326, https://doi.org/10.1021/jf00104a026
. [all data]
Malingré and Maarse, 1974
Malingré, T.M.; Maarse, H.,
Composition of the essential oil of Mentha aquatica,
Phytochemistry, 1974, 13, 8, 1531-1535, https://doi.org/10.1016/0031-9422(74)80322-5
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, custom temperature program, References
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