Safrole
- Formula: C10H10O2
- Molecular weight: 162.1852
- IUPAC Standard InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
- CAS Registry Number: 94-59-7
- 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. - Other names: 1,3-Benzodioxole, 5-(2-propenyl)-; Benzene, 4-allyl-1,2-(methylenedioxy)-; m-Allylpyrocatechin methylene ether; Allylcatechol methylene ether; Allylpyrocatechol methylene ether; Rhyuno oil; Safrene; Safrol; Safrole MF; Shikimole; Shikomol; 1-Allyl-3,4-(methylenedioxy)benzene; 3,4-(Methylenedioxy)allylbenzene; 4-Allyl-1,2-(methylenedioxy)benzene; 5-Allyl-1,3-benzodioxole; (1,2-(Methylenedioxy)-4-allyl)benzene; 1,3-Benzodioxole, 5-allyl-; 4-Allylpyrocatechol formaldehyde acetal; 5-(2-Propenyl)-1,3-benzodioxole; Benzene, 1,2-methylenedioxy-4-allyl-; Rcra waste number U203; 3-(3,4-Methylenedioxyphenyl)prop-1-ene; 1,3-Benzodioxole, 5-(2-propen-1-yl)-; Allyldioxybenzene methylene ether; NSC 11831
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
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 | BP-1 | HP-5MS | DB-5 | HP-5MS | DB-1 |
Column length (m) | 50. | 30. | 30. | 30. | 25. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 80. | 50. | 80. | 60. |
Tend (C) | 220. | 300. | 250. | 300. | 180. |
Heat rate (K/min) | 2. | 4. | 5. | 4. | 3. |
Initial hold (min) | 2. | 10. | |||
Final hold (min) | 20. | 10. | |||
I | 1261. | 1293.2 | 1287. | 1291.4 | 1289. |
Reference | Lesueur, de Rocca Serra, et al., 2007 | Zeng, Zhao, et al., 2007 | Su, Ho, et al., 2006 | Zhao C.X., Li, et al., 2006 | bin Jantan, Yalvema, et al., 2005 |
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 | DB-5 | SE-30 |
Column length (m) | 25. | 30. | 30. | 30. | 25. |
Carrier gas | N2 | He | N2 | 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 | 0.25 | 0.25 |
Tstart (C) | 75. | 60. | 45. | 75. | 60. |
Tend (C) | 210. | 250. | 180. | 230. | 180. |
Heat rate (K/min) | 3. | 4. | 2.5 | 3. | 3. |
Initial hold (min) | 10. | 2. | 10. | 10. | 10. |
Final hold (min) | 1. | 20. | 20. | 20. | 10. |
I | 1285. | 1287. | 1296. | 1286. | 1264. |
Reference | bin Jantan, Yalvema, et al., 2005, 2 | Pino, Mesa, et al., 2005 | Zhang, Xu, et al., 2005 | Jantan, Ling, et al., 2003 | bin Jantan, Ayop, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | CP Sil 5 CB | CP Sil 8 CB | Methyl Silicone | BP-1 |
Column length (m) | 50. | 50. | 50. | 50. |
Carrier gas | He | N2 | He | |
Substrate | ||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.22 |
Phase thickness (μm) | 0.4 | 0.17 | 0.25 | |
Tstart (C) | 60. | 60. | 80. | 60. |
Tend (C) | 280. | 220. | 200. | 220. |
Heat rate (K/min) | 3. | 4. | 2. | 2. |
Initial hold (min) | 10. | 5. | ||
Final hold (min) | 60. | 30. | 20. | |
I | 1265. | 1288. | 1274. | 1270. |
Reference | Pino and Marbot, 2001 | Chevance and Farmer, 1999 | Sumathykutty, Rao, et al., 1999 | Tam, An, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lesueur, de Rocca Serra, et al., 2007
Lesueur, D.; de Rocca Serra, D.; Bighelli, A.; Hoi, T.M.; Ban, N.K.; Thai, T.H.; Casanova, J.,
Chemical composition and antibacterial activity of the essential oil of Michelia foveolata Merryll ex Dandy from Vietnam,
Flavour Fragr. J., 2007, 22, 4, 317-321, https://doi.org/10.1002/ffj.1799
. [all data]
Zeng, Zhao, et al., 2007
Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D.,
Comparative analysis of volatile components from Clematis species growing in China,
Anal. Chim. Acta., 2007, 595, 1-2, 328-339, https://doi.org/10.1016/j.aca.2006.12.022
. [all data]
Su, Ho, et al., 2006
Su, Y.-C.; Ho, C.-L.; Wang, E.I.-C.; Chang, S.-T.,
Antifungal activities and chemical compositions of essential oils from leaves of four eucalypts,
Taiwan J. For. Sci., 2006, 21, 1, 49-61. [all data]
Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q.,
Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods,
Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008
. [all data]
bin Jantan, Yalvema, et al., 2005
bin Jantan, I.; Yalvema, M.F.; Ahmad, N.W.; Jamal, J.A.,
Insecticidal activities of the leaf oils of eight Cinnamomum species against Aedes aegypti and Aedes albopictus,
Pharm. Biol., 2005, 43, 6, 526-532, https://doi.org/10.1080/13880200500220771
. [all data]
bin Jantan, Yalvema, et al., 2005, 2
bin Jantan, I.; Yalvema, M.F.; Ayop, N.; Ahmad, A.S.,
Constituents of the essential oils of Cinnamomum sintoc Blume from a mountain forest of Peninsular Malaysia,
Flavour Fragr. J., 2005, 20, 6, 601-604, https://doi.org/10.1002/ffj.1495
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Zhang, Xu, et al., 2005
Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X.,
Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae),
Flavour Fragr. J., 2005, 20, 3, 318-320, https://doi.org/10.1002/ffj.1423
. [all data]
Jantan, Ling, et al., 2003
Jantan, I.; Ling, Y.E.; Romli, S.; Ayop, N.; Ahmad, A.S.,
A comparative study of the constituents of the essential oils of three Cinnamomum species from Malaysia,
J. Essent. Oil Res., 2003, 15, 6, 387-391, https://doi.org/10.1080/10412905.2003.9698618
. [all data]
bin Jantan, Ayop, et al., 2002
bin Jantan, I.; Ayop, N.; Hiong, A.B.; Ahmad, A.S.,
Chemical composition of the essential oils of Cinnamomum cordatum Kosterm,
Flavour Fragr. J., 2002, 17, 3, 212-214, https://doi.org/10.1002/ffj.1075
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J.,
Identification of major volatile odor compounds in frankfurters,
J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d
. [all data]
Sumathykutty, Rao, et al., 1999
Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S.,
Essential oil constituents of some Piper species,
Flavour Fragr. J., 1999, 14, 5, 279-282, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<279::AID-FFJ821>3.0.CO;2-0
. [all data]
Tam, An, et al., 1998
Tam, N.T.; An, H.L.; Muselli, a.; Bighelli, A.; Casanova, J.,
Essential oil of an unidentified Illicium species from Ninh Binh Province, Vietnam,
Flavour Fragr. J., 1998, 13, 6, 393-396, https://doi.org/10.1002/(SICI)1099-1026(199811/12)13:6<393::AID-FFJ764>3.0.CO;2-R
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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