3-Hexen-1-ol, benzoate, (Z)-

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/b4-3-
IUPAC Standard InChIKey: BCOXBEHFBZOJJZ-ARJAWSKDSA-N
CAS Registry Number: 25152-85-6
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:
- 3-Hexen-1-ol benzoate
Stereoisomers:
- 3-Hexen-1-ol, benzoate
Other names: cis-3-Hexenyl benzoate; Benzoic acid cis-3-hexenyl ester; Benzoic acid, 3-hexenyl ester, (Z)-; (3Z)-3-Hexenyl benzoate; cis-Hexenyl-3-benzoate; Hex-3(Z)-enyl benzoate; (Z)-3-Hexen-1-ol benzoate; (Z)-3-Hexen-1-yl-benzoate; Z-Hex-3-en-1-yl benzoate; 3-Hexenyl benzoate, cis-; (Z)-3-Hexenyl benzoate; 3-(Z)-Hexenyl benzoate; (Z)-hex-3-enyl benzoate
Information on this page:
Other data available:
- Mass spectrum (electron ionization)
- Gas Chromatography
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Normal alkane RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	Optima-5MS	CP Sil 8 CB	CP Sil 8 CB	SLB-5 MS
Column length (m)	60.	30.	30.	50.	30.
Carrier gas	Helium	Helium		Helium	Helium
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
Program	50 0C (5 min) 3 0C/min -> 120 0C 5 0C/min -> 250 0C (3 min) 15 0C/min -> 300 0C (20 min)	40 0C (5 min) 5 0C/min -> 230 0C 30 0C/min -> 280 0C (5 min)	60C => 2.5C/min => 170C => 10C/min => 250C (5min)	not specified	not specified
I	1555.	1551.	1570.	1567.	1573.
Reference	Delort and Jaquier, 2009	HEuskin, Godin, et al., 2009	Kristiawan, Sobolik, et al., 2008	Kupcinskiene, Stikliene, et al., 2008	Lo Presti, Sciarrone, et al., 2008
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 8 CB	CP Sil 8 CB	SE-30	CP-Sil 8CB-MS	DB-1
Column length (m)	50.	50.		50.	60.
Carrier gas	He	He
Substrate
Column diameter (mm)	0.32	0.32		0.32	0.32
Phase thickness (μm)	0.25	0.25
Program	60 0C (2 min) 5 0C/min -> 160 0C 10 0C/min -> 250 0C (5 min)	50C(5min) => 2C/min => 90C => 15C/min => 240C(4min)	not specified	60C(1min) => 3C/min => 70C => 15C/min => 170C(8min) => 5C/min => 250C	not specified
I	1567.	1570.	1553.	1570.	1542.
Reference	Mockute, Bernotiene, et al., 2006	Butkienë, Nivinskienë, et al., 2005	Vinogradov, 2004	Mockute, Bernotiene, et al., 2003	Binder and Flath, 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes

Delort and Jaquier, 2009
Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 2009, 24, 3, 123-132, https://doi.org/10.1002/ffj.1922 . [all data]

HEuskin, Godin, et al., 2009
HEuskin, S.; Godin, B.; Leroy, P.; Quentin C.; Wathelet, J.-P.; Verheggen, F.; Haubruge, E.; Lognay, G., Fast gas chromatography characterization of purified semiochemicals from essential oils of Matricaria chamomilla L. (Asteraceae) and Nepeta cataria L. (Lamiaceae), J. Chromatorg. A., 2009, 1216, 14, 2768-2775, https://doi.org/10.1016/j.chroma.2008.09.109 . [all data]

Kristiawan, Sobolik, et al., 2008
Kristiawan, M.; Sobolik, V.; Al-Haddad, M.; Allaf, K., Effect of pressure-drop rate on the isolation of cananga oil using instantaneous controlled pressure-drop process, Chem. Eng. Processing, 2008, 47, 1, 66-75, https://doi.org/10.1016/j.cep.2007.08.011 . [all data]

Kupcinskiene, Stikliene, et al., 2008
Kupcinskiene, E.; Stikliene, A.; Judzentiene, A., The essential oil guatitative composition in the needles of Pinus sylvestris L. growing along industrial transects, Environ. Pollution, 2008, 155, 3, 481-491, https://doi.org/10.1016/j.envpol.2008.02.001 . [all data]

Lo Presti, Sciarrone, et al., 2008
Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 2008, 23, 4, 249-257, https://doi.org/10.1002/ffj.1878 . [all data]

Mockute, Bernotiene, et al., 2006
Mockute, D.; Bernotiene, G.; Judzentiene, A., Germacrene D chemotype of essential oils of Leonurus cardiaca L. growing wild in Vilnus district (Lithuania), J. Essent. Oil Res., 2006, 18, 5, 566-568, https://doi.org/10.1080/10412905.2006.9699169 . [all data]

Butkienë, Nivinskienë, et al., 2005
Butkienë, R.; Nivinskienë, O.; Mockutë, D., α-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 2005, 16, 1, 53-60. [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, Bernotiene, et al., 2003
Mockute, D.; Bernotiene, G.; Judzentiene, A., Volatile compounds of the aerial parts of wild St. John's wort (Hypericum perforatum L.) plants, Chemija, 2003, 14, 3, 108-111. [all data]

Binder and Flath, 1989
Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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