(1R,3R,4R,5S)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-yl acetate-rel-
- Formula: C12H20O2
- Molecular weight: 196.2860
- IUPAC Standard InChI: InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3
- IUPAC Standard InChIKey: RYMWIDNPMDLHRP-UHFFFAOYSA-N
- CAS Registry Number: 62181-90-2
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Stereoisomers:
- Other names: Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, 3-acetate, (1R,3R,4R,5S)-rel-; Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1R,3R,4R,5S)-rel-; Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, acetate, (1α,3α,4β,5α)-; Isothujyl acetate; Iso-3-thujyl acetate; Neo-3-Thujyl alcohol, acetate; Iso-3-Thujyl alcohol, acetate; isothujyl-3-acetate; Thujyl acetate(3-iso)
- Information on this page:
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Gas Chromatography
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
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-5 | 1301. | Baranauskiene, Venskutonis, et al., 2005 | 50. m/0.32 mm/0.25 μm, He, 50. C @ 2. min, 5. K/min, 260. C @ 5. min |
| Capillary | SE-30 | 1297. | Kardali, Velasco-Negueruela, et al., 2000 | 25. m/0.22 mm/0.25 μm, He, 5. K/min; Tstart: 70. C; Tend: 220. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1266.5 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1294. | Iranshahi, Amin, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 1. min, 2.5 K/min, 265. C @ 20. min |
| Capillary | DB-1 | 1273. | Cégiéla-Carlioz, Bessière, et al., 2005 | 25. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; Tend: 250. C |
| Capillary | HP-5 | 1298. | Pitarokili, Tzakou, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C |
| Capillary | HP-5 | 1305. | Novak, Langbehn, et al., 2002 | 30. m/0.25 mm/0.25 μm, 3. K/min; Tstart: 60. C; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 8 CB | 1270. | Judzentiene and Buzelyte, 2006 | 50. m/0.32 mm/0.25 μm, He; Program: 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min) |
| Capillary | BPX-5 | 1301. | Judzentiene and Mockute, 2005 | 30. m/0.25 mm/0.25 μm; Program: 60C(0.2min) => 3K/min => 186C => 10C/min => 240C (5min) |
| Capillary | SE-30 | 1279. | Vinogradov, 2004 | Program: not specified |
| Capillary | SE-30 | 1291. | Vinogradov, 2004 | Program: not specified |
| Capillary | CP Sil 8 CB | 1291. | Mockute and Judzentiene, 2003 | 50. m/0.32 mm/0.25 μm, He; Program: 70C(5min) => 3C/min => 100C (1min) => 25C/min => 250C (10min) |
| Capillary | Methyl Silicone | 1291. | Zenkevich, 1999 | Program: not specified |
| Capillary | Methyl Silicone | 1261. | Zenkevich, 1999 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1630. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Baranauskiene, Venskutonis, et al., 2005
Baranauskiene, R.; Venskutonis, R.P.; Demyttenaere, J.C.R.,
Sensory and instrumental evaluation of sweet marjoram (Origanum majorana L.) aroma,
Flavour Fragr. J., 2005, 20, 5, 492-500, https://doi.org/10.1002/ffj.1478
. [all data]
Kardali, Velasco-Negueruela, et al., 2000
Kardali, M.; Velasco-Negueruela, A.; Pérez-Alonso, M.,
Essential Oil Constituents of Sideritis ibanyezii Pau,
Botanica Complutensis, 2000, 24, 101-106. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Iranshahi, Amin, et al., 2006
Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A.,
Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica,
Flavour Fragr. J., 2006, 21, 2, 260-261, https://doi.org/10.1002/ffj.1574
. [all data]
Cégiéla-Carlioz, Bessière, et al., 2005
Cégiéla-Carlioz, P.; Bessière, J.-M.; David, B.; Mariotte, A.-M.; Gibbons, S.; Dijoux-Franca, M.-G.,
Modulation of multi-drug resistance (MDR) in Staphylococcus aureus by Osha (Ligusticum porteri L., Apiaceae) essential oil compounds,
Flavour Fragr. J., 2005, 20, 6, 671-675, https://doi.org/10.1002/ffj.1584
. [all data]
Pitarokili, Tzakou, et al., 2003
Pitarokili, D.; Tzakou, O.; Loukis, A.; Harvala, C.,
Volatile metabolites from Salvia fruticosa as antifungal agents in soilborne pathogens,
J. Agric. Food Chem., 2003, 51, 11, 3294-3301, https://doi.org/10.1021/jf0211534
. [all data]
Novak, Langbehn, et al., 2002
Novak, J.; Langbehn, J.; Pank, F.; Franz. C.M.,
Essential oil compounds in a historical sample of marjoram (Origanum majorana L., Lamiaceae),
Flavour Fragr. J., 2002, 17, 3, 175-180, https://doi.org/10.1002/ffj.1077
. [all data]
Judzentiene and Buzelyte, 2006
Judzentiene, A.; Buzelyte, J.,
Chemical composition of essential oils of Artemisia vulgaris L. (mugwort) from North Lithuania,
Chemija, 2006, 17, 1, 12-15. [all data]
Judzentiene and Mockute, 2005
Judzentiene, A.; Mockute, D.,
The inflorescence and leaf essential oils of Tanacetum vulgare L. var. vulgare growing wild in Lithuania,
Biochem. Syst. Ecol., 2005, 33, 5, 487-498, https://doi.org/10.1016/j.bse.2004.11.003
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Mockute and Judzentiene, 2003
Mockute, D.; Judzentiene, A.,
The myrtenol chemotype of essential oil of Tanacetum vulgare L. var. vulgare (tansy) growing wild in the Vilnius region,
Chemija, 2003, 14, 2, 103-107. [all data]
Zenkevich, 1999
Zenkevich, I.G.,
Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols,
Rastitelnye Resursy (Plant Resources), 1999, 35, 1, 30-37. [all data]
Notes
Go To: Top, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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