Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-

Formula: C₁₆H₂₈O₂
Molecular weight: 252.3923
IUPAC Standard InChI: InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
IUPAC Standard InChIKey: ARVSCQUZFFSNKF-QINSGFPZSA-N
CAS Registry Number: 68310-59-8
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
Other names: (Z)-3,7-Dimethylocta-2,6-dien-1-yl hexanoate; Neryl hexanoate
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Gas Chromatography

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

Kovats' RI, polar column, temperature ramp

Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	2031.	Bernhard, Shibamoto, et al., 1983	3. K/min; Column length: 100. m; Column diameter: 0.28 mm; T_start: 80. C; T_end: 200. C
Capillary	Carbowax 20M	2033.	Bernhard, Shibamoto, et al., 1983	3. K/min; Column length: 100. m; Column diameter: 0.28 mm; T_start: 80. C; T_end: 200. 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-5MS	1732.1	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

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Column type	Active phase	I	Reference	Comment
Capillary	SE-30	1709.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	2038.	Werkhoff, Güntert, et al., 1998	60. m/0.32 mm/0.25 μm, H2, 3. K/min; T_start: 60. C; T_end: 220. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	2021.	Vinogradov, 2004	Program: not specified
Capillary	Carbowax 20M	2033.	Peppard and Ramus, 1988	He; Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Bernhard, Shibamoto, et al., 1983
Bernhard, R.A.; Shibamoto, T.; Yamaguchi, K.; White, E., The volatile constituents of Schinus molle L., J. Agric. Food Chem., 1983, 31, 2, 463-466, https://doi.org/10.1021/jf00116a075 . [all data]

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

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

Werkhoff, Güntert, et al., 1998
Werkhoff, P.; Güntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 1998, 46, 3, 1076-1093, https://doi.org/10.1021/jf970655s . [all data]

Peppard and Ramus, 1988
Peppard, T.L.; Ramus, S.A., Use of Kovats' gas chromatographic retention indices in beer flavor studies, Am. Soc. Brew. Chem. Proc., 1988, 46, 2, 26-30. [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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