1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate

Formula: C₁₃H₂₂O₂
Molecular weight: 210.3126
IUPAC Standard InChI: InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
IUPAC Standard InChIKey: WAQIIHCCEMGYKP-UHFFFAOYSA-N
CAS Registry Number: 144-39-8
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: 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate; Linalyl propionate; Linalyl n-propionate; Linalyl propanoate
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	SE-30	120.	1316.	Tudor and Moldovan, 1999
Capillary	SE-30	100.	1321.4	Tudor, 1997	40. m/0.35 mm/0.35 μm

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BP-1	1312.	Raina, Srivastava, et al., 2003	25. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; T_start: 60. C
Capillary	BP-1	1324.	Raina, Lal, et al., 2002	60. m/0.32 mm/0.25 μm, N2, 5. K/min; T_start: 60. C; T_end: 220. C
Capillary	BP-1	1314.	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	BP-1	1313.	Shawl, Srivastava, et al., 2002	30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; T_start: 60. C
Capillary	BP-1	1323.	Jain, Aggarwal, et al., 2001	25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; T_start: 60. C
Capillary	BP-1	1320.	Jain, Srivastava, et al., 2001	25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; T_start: 60. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	BP-1	1318.	Dwivedi, Khan, et al., 2004	25. m/0.25 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min)
Capillary	BP-1	1315.	Raina, Srivastava, et al., 2003, 2	25. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min)

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	150.	1624.	ter Heide, 1968	N2, Embacel; Column length: 2.5 m

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

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	1346.	Blagojevic, Radulovic, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 5. K/min, 250. C @ 15. min
Capillary	BP-1	1319.	Raina, Kumar, et al., 2004	30. m/0.32 mm/0.25 μm, N2, 5. K/min, 220. C @ 13. min; T_start: 60. C
Capillary	Mega 5MS	1333.	Verzera, Trozzi, et al., 2003	30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 3. K/min; T_end: 240. C
Capillary	Mega 5MS	1333.	Verzera, la Rosa, et al., 2000	30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 3. K/min; T_end: 240. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1340.	Isidorov, Krajewska, et al., 2001	30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C
Capillary	SE-52	1338.	Mondello, Dugo, et al., 1995	60. m/0.32 mm/0.40 μm, He; Program: 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min)

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

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1657.	Möllenbeck, König, et al., 1997	25. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; T_end: 240. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1324.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	TC-Wax	1696.	Miyazawa, Teranishi, et al., 2003	He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_start: 80. C; T_end: 240. C
Capillary	DB-Wax	1690.	Kato and Shibamoto, 2001	30. m/0.25 mm/0.1 μm, He, 40. C @ 5. min, 2. K/min, 180. C @ 20. min
Capillary	HP-20M	1696.	Prikhod'ko, Klyuev, et al., 1999	25. m/0.20 mm/0.25 μm, Helium, 60. C @ 4. min, 3. K/min; T_end: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Nukol	1686.	López and Dufour, 2001	N2; Column length: 25. m; Column diameter: 0.25 mm; Program: 45C(5min) => 20C/min => 100C(1min) => 3C/min => 190C(40min)

References

Go To: Top, Gas Chromatography, Notes

Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 1999, 848, 1-2, 215-227, https://doi.org/10.1016/S0021-9673(99)00412-4 . [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Raina, Srivastava, et al., 2003
Raina, V.K.; Srivastava, S.K.; Syamasunder, K.V., Essential oil composition of Acorus calamus L. from the lower region of the Himalayas, Flavour Fragr. J., 2003, 18, 1, 18-20, https://doi.org/10.1002/ffj.1136 . [all data]

Raina, Lal, et al., 2002
Raina, V.K.; Lal, R.K.; Tripathi, S.; Khan, M.; Syamasundar, K.V.; Srivastava, S.K., Erratum. Essential oil composition of genetically diverse stocks of Murraya koenigii from India, Flavour Fragr. J., 2002, 17, 5, 404, https://doi.org/10.1002/ffj.1139 . [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]

Shawl, Srivastava, et al., 2002
Shawl, A.S.; Srivastava, S.K.; Syamasundar, K.V.; Tripathi, S.; Raina, V.K., Essential oil composition of Achillea millefolium L. growing wild in Kashmir, India, Flavour Fragr. J., 2002, 17, 3, 165-168, https://doi.org/10.1002/ffj.1074 . [all data]

Jain, Aggarwal, et al., 2001
Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 2001, 16, 1, 44-46, https://doi.org/10.1002/1099-1026(200101/02)16:1<44::AID-FFJ943>3.0.CO;2-X . [all data]

Jain, Srivastava, et al., 2001
Jain, N.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S., Essential oil composition of Zanthoxylum alatum seeds from northern India, Flavour Fragr. J., 2001, 16, 6, 408-410, https://doi.org/10.1002/ffj.1024 . [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]

Raina, Srivastava, et al., 2003, 2
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]

ter Heide, 1968
ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 1968, 236, 215-227. [all data]

Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o . [all data]

Raina, Kumar, et al., 2004
Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of 'kewda' (Pandanus odoratissimus) from India, Flavour Fragr. J., 2004, 19, 5, 434-436, https://doi.org/10.1002/ffj.1331 . [all data]

Verzera, Trozzi, et al., 2003
Verzera, A.; Trozzi, A.; Gazea, F.; Cicciarelloi, G.; Cotroneo, A., Effects of rootstock on the composition of bergamot (Citrus bergamia Risso et Poiteau) essential oil, J. Agric. Food Chem., 2003, 51, 1, 206-210, https://doi.org/10.1021/jf0206872 . [all data]

Verzera, la Rosa, et al., 2000
Verzera, A.; la Rosa, G.; Zappalà, M.; Cotroneo, A., Essential oil composition of different cultivars of bergamot grown in Sicily, Ital. J. Food Sci., 2000, 12, 4, 493-501. [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [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]

Möllenbeck, König, et al., 1997
Möllenbeck, S.; König, T.; Schreier, P.; Schwab, W.; Rajaonarivony, J.; Ranarivelo, L., Chemical composition and analyses of enantiomers of essential oils from Madagascar, Flavour Fragr. J., 1997, 12, 2, 63-69, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<63::AID-FFJ614>3.0.CO;2-Z . [all data]

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

Miyazawa, Teranishi, et al., 2003
Miyazawa, M.; Teranishi, A.; Ishikawa, Y., Components of the essential oil from Petasites japonicus, Flavour Fragr. J., 2003, 18, 3, 231-233, https://doi.org/10.1002/ffj.1203 . [all data]

Kato and Shibamoto, 2001
Kato, M.; Shibamoto, T., Variation of major volatile constituents in various green teas from Southeast Asia, J. Agric. Food Chem., 2001, 49, 3, 1394-1396, https://doi.org/10.1021/jf001321x . [all data]

Prikhod'ko, Klyuev, et al., 1999
Prikhod'ko, A.B.; Klyuev, N.A.; Volkovich, S.V.; Emets, T.I.; Petrenko, V.V.; Dolya, E.V., Component composition od the essential oil of Thymus dimorphus, Chem. Nat. Comp., 1999, 35, 1, 46-51, https://doi.org/10.1007/BF02238208 . [all data]

López and Dufour, 2001
López, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 2001, 782, 62-72. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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