Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-
- Formula: C10H16
- Molecular weight: 136.2340
- 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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Van Den Dool and Kratz 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 | SE-52 | BPX-5 | BPX-5 | DB-5MS | SE-52 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.15 | 0.25 | 0.25 | 0.25 | 0.15 |
Program | 45C => 1C/min => 100C => 5C/min => 250C(10min) | 35C => 4C/min => 200C => 30C/min => 300C (3min) | 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min) | 50C(3min) => 200C(2min) => 15C/min => 300C(5min) | 45C => 1C/min => 100C => 5C/min => 250C (10min) |
I | 976. | 975. | 983. | 972. | 976. |
Reference | Bruni, Bianchi, et al., 2007 | Dharmawan, Kasapis, et al., 2007 | Cardeal, da Silva, et al., 2006 | Eom S.H., Yang H.S., et al., 2006 | Guerrini, Sacchetti, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | SE-52 | DB-1 | SE-52 |
Column length (m) | 30. | 30. | 30. | 25. | |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.15 | 0.25 | 0.43 | |
Program | 40C(3min) => 3C/min => 180C => 10C/min => 260C(2min) | not specified | 45C => 1C/min => 100C => 5C/min => 250C(10min) | 35C => 2C/min => 200C => 5C/min => 240C | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) |
I | 957. | 972. | 975. | 956. | 965. |
Reference | Moon, Cliff, et al., 2006 | Özel, Gögüs, et al., 2006 | Sacchetti, Guerrini, et al., 2006 | Suliman F.E.O., Fatope M.O., et al., 2006 | Lorenzo, Paz, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CBP-5 | 5 % Phenyl methyl siloxane | DB-5MS | SE-52 | SE-52 |
Column length (m) | 30. | 30. | 30. | 25. | 25. |
Carrier gas | He | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.15 | 0.25 | 0.43 | 0.4 |
Program | 60C => 3C/min => 240C => 10C/min => 280C(10min) | 45C => 1C/min => 100C => 5C/min => 250C (10min) | 40 (5min) => 4C/min => 140C => 4C/min => 200C (20min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) |
I | 969. | 977. | 971. | 967. | 969. |
Reference | Oliveira, Campos, et al., 2005 | Sacchetti, Maietti, et al., 2005 | Zheng, Kim, et al., 2005 | Frizzo, Lorenzo, et al., 2004 | Lorenzo, Paz, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | CP Sil 8 CB | CBP-5 | SE-52 | SE-52 |
Column length (m) | 50. | 50. | 50. | 25. | 30. |
Carrier gas | He | He | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.2 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.25 | 0.40 | 0.42 | |
Program | 40C(3min) => 10C/min => 60C =3C/min => 150C => 20C/min => 250C (5min) | 60C (2min) => 5C/min => 160C (1min) => 10C/min => 250C (2min) | 60C(2min) => 3C/min => 240C => 10C/min => 280C(10min) | 60 C (8 min) 3 C/min -> 180 C 20 C/min -> 250 C (10 min) | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) |
I | 967. | 976. | 970. | 964. | 965. |
Reference | Boué, Shih, et al., 2003 | Mockute and Judzentiene, 2003 | Azevedo, Campos, et al., 2002 | Lorenzo, Loayza, et al., 2002 | Lorenzo, Paz, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-52 | BP-1 | SE-52 | SE-52 | BP-1 |
Column length (m) | 30. | 50. | 30. | 25. | |
Carrier gas | H2 | H2 | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.22 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.42 | 0.25 | 0.40 | 0.25 | |
Program | 60C(8min) => 3C/min => 180C => 20C/min => 250C(10min) | not specified | 60 0C (8 min) 3 K/min -> 180 0C 20 K/min -> 250 0C (10 min) | 60 0C (8 min) 3 K/min -> 180 0C 20 K/min -> 230 0C | not specified |
I | 962. | 967. | 966. | 973. | 967. |
Reference | Lorenzo, Paz, et al., 2002 | Cavalli, Ranarivelo, et al., 2001 | Lorenzo, Paz, et al., 2001 | Lorenzo, Saavedra, et al., 2001 | Filippini, Tomi, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | RTX-5 | SE-52 | SE-54 | SE-54 |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 35C(2min) => 40C/min => 65C => 6C/min => 250C | 35C(2min) => 40C/min => 65C => 6C/min => 250C | 60 0C (8 min) 3 K/min -> 180 0C 20 K/min -> 230 0C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min) | 35 0C 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 230 0C |
I | 970. | 976. | 971. | 975. | 975. |
Reference | Jagella and Grosch, 1999 | Jagella and Grosch, 1999 | Loayza, de Groot, et al., 1999 | Tairu, Hofmann, et al., 1999 | Tairu, Hofmann, et al., 1999, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | SE-52 |
Column length (m) | 60. |
Carrier gas | He |
Substrate | |
Column diameter (mm) | 0.32 |
Phase thickness (μm) | 0.40 |
Program | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
I | 972. |
Reference | Mondello, Dugo, et al., 1995 |
Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Bruni, Bianchi, et al., 2007
Bruni, R.; Bianchi, A.; Bellardi, M.G.,
Essential oil composition of Agastache anethiodora Britton (Lamiaceae) infected by cucumber mosaic virus (CMV),
Flavour Fragr. J., 2007, 22, 1, 66-70, https://doi.org/10.1002/ffj.1760
. [all data]
Dharmawan, Kasapis, et al., 2007
Dharmawan, J.; Kasapis, S.; Curran, P.; Johnson, J.R.,
Characterization of volatile compounds in selected citrus fruits from Asia. Part I: freshly-squeezed juice,
Flavour Fragr. J., 2007, 22, 3, 228-232, https://doi.org/10.1002/ffj.1790
. [all data]
Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J.,
Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles,
Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665
. [all data]
Eom S.H., Yang H.S., et al., 2006
Eom S.H.; Yang H.S.; Weston L.A.,
An evaluation of the allelopathic potential of selected perennial groundcovers: Foliar volatiles of catmint (Nepeta x faassenii) inhibit seedling growth,
J. Chem. Ecol., 2006, 32, 8, 1835-1848, https://doi.org/10.1007/s10886-006-9112-1
. [all data]
Guerrini, Sacchetti, et al., 2006
Guerrini, A.; Sacchetti, G.; Muzzoli, M.; Rueda, G.M.; Medici, A.; Besco, E.; Bruni, R.,
Composition of the Volatile Fraction of Ocotea bofo Kunth (Lauraceae) Calyces by GC-MS and NMR Fingerprinting and Its Antimicrobial and Antioxidant Activity,
J. Agric. Food Chem., 2006, 54, 20, 7778-7788, https://doi.org/10.1021/jf0605493
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Moon, Cliff, et al., 2006
Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y.,
Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry,
Food Res. Int., 2006, 39, 3, 294-308, https://doi.org/10.1016/j.foodres.2005.08.002
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Özel, Gögüs, et al., 2006
Özel, M.Z.; Gögüs, F.; Lewis, A.C.,
Determination of Teucrium chamaedrys volatiles by using direct thermal desorption-comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry,
J. Chromatogr. A, 2006, 1114, 1, 164-169, https://doi.org/10.1016/j.chroma.2006.02.036
. [all data]
Sacchetti, Guerrini, et al., 2006
Sacchetti, G.; Guerrini, A.; Noriega, P.; Bianchi, A.; Bruni, R.,
Essential oil of wild Ocotea quixos (Lam.) Kosterm. (Lauraceae) leaves from Amazonian Ecuador,
Flavour Fragr. J., 2006, 21, 4, 674-676, https://doi.org/10.1002/ffj.1648
. [all data]
Suliman F.E.O., Fatope M.O., et al., 2006
Suliman F.E.O.; Fatope M.O.; Al-Saidi S.H.; Al-Kindy S.M.Z.; Marwah R.G.,
Composition and antimicrobial activity of the essential oil of Pluchea arabica from Oman,
Flavour Fragr. J., 2006, 21, 3, 469-471, https://doi.org/10.1002/ffj.1616
. [all data]
Lorenzo, Paz, et al., 2005
Lorenzo, D.; Paz, D.; Davies, P.; Villamil, J.; Vila, R.; Canigueral, S.; Dellacassa, E.,
Application of Multidimensional Gas Chromatography to the Enantioselective Characterisation of the Essential Oil of Eupatorium buniifolium Hooker et Arnott,
Phytochem. Anal., 2005, 16, 1, 39-44, https://doi.org/10.1002/pca.808
. [all data]
Oliveira, Campos, et al., 2005
Oliveira, M.J.; Campos, I.F.P.; Oliveira, C.B.A.; Santos, M.R.; Souza, P.S.; Santos, S.C.; Seraphin, J.C.; Ferri, P.H.,
Influence of growth phase on the essential oil composition of Hyptis suaveolens,
Biochem. Syst. Ecol., 2005, 33, 3, 275-285, https://doi.org/10.1016/j.bse.2004.10.001
. [all data]
Sacchetti, Maietti, et al., 2005
Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R.,
Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods,
Food Chem., 2005, 91, 4, 621-632, https://doi.org/10.1016/j.foodchem.2004.06.031
. [all data]
Zheng, Kim, et al., 2005
Zheng, C.H.; Kim, K.H.; Kim, T.H.; Lee, H.J.,
Analysis and characterization of aroma-active compounds of Schizandra chinensis (omija) leaves,
J. Sci. Food Agric., 2005, 85, 1, 161-166, https://doi.org/10.1002/jsfa.1975
. [all data]
Frizzo, Lorenzo, et al., 2004
Frizzo, C.D.; Lorenzo, D.; Dellacassa, E.,
Composition and seasonal variation of the essential oils from two mandarin cultivars of Southern Brazil,
J. Agric. Food Chem., 2004, 52, 10, 3036-3041, https://doi.org/10.1021/jf030685x
. [all data]
Lorenzo, Paz, et al., 2004
Lorenzo, D.; Paz, D.; Davies, P.; Villamil, J.; Vila, R.; Cañigueral, S.; Dellacassa, E.,
Characterization and enantiomeric distribution of some terpenes in the essential oil of a Uruguayan biotype of Salvia sclarea L.,
Flavour Fragr. J., 2004, 19, 4, 303-307, https://doi.org/10.1002/ffj.1282
. [all data]
Boué, Shih, et al., 2003
Boué, S.M.; Shih, B.Y.; Carter-Wientjes, C.H.; Cleveland, T.E.,
Identification of volatile compounds in soybean at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2003, 51, 17, 4873-4876, https://doi.org/10.1021/jf030051q
. [all data]
Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A.,
Variability of the essential oils composition of Achillea millefolium ssp. millefolium growing wild in Lithuania,
Biochem. Syst. Ecol., 2003, 31, 9, 1033-1045, https://doi.org/10.1016/S0305-1978(03)00066-8
. [all data]
Azevedo, Campos, et al., 2002
Azevedo, N.R.; Campos, I.F.P.; Ferreira, H.D.; Portes, T.A.; Seraphin, J.C.; de Paula, J.R.; Santos, S.C.; Ferri, P.H.,
Essential oil chemotypes in Hyptis suaveolens from Brazilian Cerrado,
Biochem. Syst. Ecol., 2002, 30, 3, 205-216, https://doi.org/10.1016/S0305-1978(01)00075-8
. [all data]
Lorenzo, Loayza, et al., 2002
Lorenzo, D.; Loayza, I.; Dellacassa, E.,
Composition of the essential oil of Tagetes maxima Kuntze from Bolivia,
Flavour Fragr. J., 2002, 17, 2, 115-118, https://doi.org/10.1002/ffj.1062
. [all data]
Lorenzo, Paz, et al., 2002
Lorenzo, D.; Paz, D.; Dellacassa, E.; Davies, P.; Vila, R.; Cañigueral, S.,
Essential oils of Mentha pulegium and Mentha rotundifolia from Uruguay,
Braz. Arch. Biol. Technol., 2002, 45, 4, 519-524, https://doi.org/10.1590/S1516-89132002000600016
. [all data]
Cavalli, Ranarivelo, et al., 2001
Cavalli, J.-F.; Ranarivelo, L.; Ratsimbason, M.; Bernardini, A.-F.; Casanova, J.,
Constituents of the essential oil of six Helichrysum species from Madagascar,
Flavour Fragr. J., 2001, 16, 4, 253-256, https://doi.org/10.1002/ffj.994
. [all data]
Lorenzo, Paz, et al., 2001
Lorenzo, D.; Paz, D.; Davies, P.; Vila, R.; Canigueral, S.; Dellacassa, E.,
Composition of a new essential oil type of Lippia alba (Mill.) N.E. Brown from Uruguay,
Flavour Fragr. J., 2001, 16, 5, 356-359, https://doi.org/10.1002/ffj.1011
. [all data]
Lorenzo, Saavedra, et al., 2001
Lorenzo, D.; Saavedra, G.; Loayza, I.; Dellacassa, E.,
Composition of the essential oil of Erechtites hieracifolia from Bolivia,
Flavour Fragr. J., 2001, 16, 5, 353-355, https://doi.org/10.1002/ffj.1010
. [all data]
Filippini, Tomi, et al., 2000
Filippini, M.-H.; Tomi, F.; Casanova, J.,
Composition of the leaf oil of Ferula arrigonii Bocchieri,
Flavour Fragr. J., 2000, 15, 3, 195-198, https://doi.org/10.1002/1099-1026(200005/06)15:3<195::AID-FFJ891>3.0.CO;2-6
. [all data]
Jagella and Grosch, 1999
Jagella, T.; Grosch, W.,
Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques,
Eur. Food Res. Technol., 1999, 209, 1, 16-21, https://doi.org/10.1007/s002170050449
. [all data]
Loayza, de Groot, et al., 1999
Loayza, I.; de Groot, W.; Lorenzo, D.; Dellacassa, E.; Mondello, L.; Dugo, G.,
Composition of the essential oil of Porophyllum ruderale (Jacq.) Cass. from Bolivia,
Flavour Fragr. J., 1999, 14, 6, 393-398, https://doi.org/10.1002/(SICI)1099-1026(199911/12)14:6<393::AID-FFJ849>3.0.CO;2-5
. [all data]
Tairu, Hofmann, et al., 1999
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Characterization of the key aroma compounds in dried fruits of the West African peppertree Xylopia aethiopica (Dunal) A. Rich (Annonaceae) using aroma extract dilution analysis,
J. Agric. Food Chem., 1999, 47, 8, 3285-3287, https://doi.org/10.1021/jf990228+
. [all data]
Tairu, Hofmann, et al., 1999, 2
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Identification of the key aroma compounds in dried fruits of Xylopia aethiopica
in Perspectives on new crops and new users, Janick, J., ed(s)., ASHS Press, Alexandria, VA, USA, 1999, 474-478. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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