(E)-Atlantone

Formula: C₁₅H₂₂O
Molecular weight: 218.3346
IUPAC Standard InChI: InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10+
IUPAC Standard InChIKey: OJEFBZMKKJTKKK-JLHYYAGUSA-N
CAS Registry Number: 108645-54-1
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.
Species with the same structure:
- α-Atlantone (E)
Stereoisomers:
- (Z)-α-Atlantone
- α-Atlantone (Z)
Other names: (S,E)-2-Methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one; 2,5-Heptadien-4-one, 2-methyl-6-[(1S)-4-methyl-3-cyclohexen-1-yl]-, (5E)-; 2,5-Heptadien-4-one, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, [S-(E)]-; (-)-(E)-.α-Atlantone; (E)-α-Atlantone; α-(E)-Atlantone; trans-α-Atlantone
Information on this page:
Options:
- Switch to calorie-based units

Gas Chromatography

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-1	1744.	Srivastava, Srivastava, et al., 2006	30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 3. min; T_start: 60. C
Capillary	BP-1	1743.	Raina, Srivastava, et al., 2002	25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; T_start: 60. C
Capillary	DB-5	1773.	Adams, 2000	30. m/0.26 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 240. C

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1773.	Adams, 1998	30. m/0.26 mm/0.25 μm; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1781.	Javidnia, Miri, et al., 2006	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 60. C; T_end: 250. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1785.1	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, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 8 CB	1779.	Butkienë, Nivinskienë, et al., 2004	50. m/0.32 mm/0.25 μm, He; Program: 50C(5min) => 2C/min => 90C => 15C/min => 240C(4min)
Capillary	CP Sil 8 CB	1773.	Judpentienë and Mockutë, 2004	50. m/0.32 mm/0.25 μm, He; Program: 60C(2min) => 5C/min => 160C(1min) => 10C/min => 250C (5min)
Capillary	SE-30	1763.	Vinogradov, 2004	Program: not specified
Capillary	DB-5	1772.	Pichette, Garneau, et al., 1998	Column length: 30. m; Column diameter: 0.25 mm; Program: 60 0C (2 min) 2 0C/min -> 140 0C 1 0C/min -> 190 0C 2 0C/min -> 210 0C (28 min)

References

Go To: Top, Gas Chromatography, Notes

Srivastava, Srivastava, et al., 2006
Srivastava, A.K.; Srivastava, S.K.; Syamsundar, K.V., Volatile composition of Curcuma angustifolia Roxb. rhizome from central and southern India, Flavour Fragr. J., 2006, 21, 3, 423-426, https://doi.org/10.1002/ffj.1680 . [all data]

Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053 . [all data]

Adams, 2000
Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 2000, 28, 6, 515-528, https://doi.org/10.1016/S0305-1978(99)00089-7 . [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]

Javidnia, Miri, et al., 2006
Javidnia, K.; Miri, R.; Kamalinejad, M.; Khazraii, H., Chemical composition of the volatile oil of aerial parts of Valeriana sisymbriifolia Vahl. grown in Iran, Flavour Fragr. J., 2006, 21, 3, 516-518, https://doi.org/10.1002/ffj.1660 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Butkienë, Nivinskienë, et al., 2004
Butkienë, R.; Nivinskienë, O.; Mockutë, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 2004, 15, 4, 57-63. [all data]

Judpentienë and Mockutë, 2004
Judpentienë, A.; Mockutë, D., Chemical composition of essential oils of Artemisia absinthium L. (wormwood) growing wild in Vilnius, Chemija, 2004, 15, 4, 64-68. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Pichette, Garneau, et al., 1998
Pichette, A.; Garneau, F.-X.; Jean, F.-I.; Riedl, B.; Girarg, M., Chemical differences between the wood extracts pf Jack pine (pinus banksiana(. blacj spruce (Picea mariana) and balsam for (Abies balsamea) from eastern Canada, J. Wood Chem. Technol., 1998, 18, 4, 427-438, https://doi.org/10.1080/02773819809349590 . [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.