3-Hexen-1-ol, benzoate

Formula: C₁₃H₁₆O₂
Molecular weight: 204.2649
IUPAC Standard InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3
IUPAC Standard InChIKey: BCOXBEHFBZOJJZ-UHFFFAOYSA-N
CAS Registry Number: 72200-74-9
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- 3-Hexen-1-ol, benzoate, (Z)-
- 3-Hexen-1-ol benzoate
Other names: Hex-3-enyl benzoate; 3-Hexenyl-benzoate
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Gas Chromatography

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

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

Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1572.6	Zhao C.X., Li, et al., 2006	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 80. C; T_end: 300. C
Capillary	DB-1	1546.	Stashenko, Prada, et al., 1996	60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; T_end: 250. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	OV-351	2065.	Bonvehi and Coll, 2003	50. m/0.32 mm/0.2 μm, He, 5. K/min; T_start: 60. C; T_end: 220. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1570.	Smelcerovic, Spiteller, et al., 2007	30. m/0.25 mm/0.25 μm, He, 10. K/min, 320. C @ 4. min; T_start: 60. C
Capillary	HP-5	1571.	Figuérédo, Cabassu, et al., 2006	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min
Capillary	HP-5	1571.	Figuérédo, Cabassu, et al., 2005	30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min
Capillary	CBP-1	1555.	Lamarque, Maestri, et al., 1998	He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 60. C; 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	SLB-5 MS	1573.	Mondello, 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	SLB-5 MS	1579.	Mondello, 2012	30. m/0.25 mm/0.25 μm, Helium; Program: not specified
Capillary	Squalane	1549.	Chen, 2008	Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Supelcowax-10	2099.	Lamarque, Maestri, et al., 1998	He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_start: 60. C; T_end: 240. C

References

Go To: Top, Gas Chromatography, Notes

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]

Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609 . [all data]

Bonvehi and Coll, 2003
Bonvehi, J.S.; Coll, F.V., Flavour index and aroma profiles of fresh and processed honeys, J. Sci. Food Agric., 2003, 83, 4, 275-282, https://doi.org/10.1002/jsfa.1308 . [all data]

Smelcerovic, Spiteller, et al., 2007
Smelcerovic, A.; Spiteller, M.; Ligon, A.P.; Smelcerovic, Z.; Raabe, N., Essential oil composition of Hypericum L. species from Southeastern Serbia and their chemotaxonomy, Biochem. Syst. Ecol., 2007, 35, 2, 99-113, https://doi.org/10.1016/j.bse.2006.09.012 . [all data]

Figuérédo, Cabassu, et al., 2006
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins, Flavour Fragr. J., 2006, 21, 1, 134-139, https://doi.org/10.1002/ffj.1543 . [all data]

Figuérédo, Cabassu, et al., 2005
Figuérédo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 2005, 20, 164-168. [all data]

Lamarque, Maestri, et al., 1998
Lamarque, A.L.; Maestri, D.M.; Zygadlo, J.A.; Grosso, N.R., Volatile constituents from flowers of Acacia caven (Mol.) Mol. var. caven, Acacia aroma Gill. ex Hook., Erythrina crista-galli L. and Calliandra tweedii Benth., Flavour Fragr. J., 1998, 13, 4, 266-268, https://doi.org/10.1002/(SICI)1099-1026(1998070)13:4<266::AID-FFJ739>3.0.CO;2-5 . [all data]

Mondello, 2012
Mondello, L., HS-SPME-GCxGC-MS analysis of Yerba Mate (Ilex paraguariensis) in Shimadzu GC-GC application compendium of comprehensive 2D GC, Vol. 1-5, Shimadzu Corp., 2012, 1-29. [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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