6-Octen-1-ol, 3,7-dimethyl-, acetate

Formula: C₁₂H₂₂O₂
Molecular weight: 198.3019
IUPAC Standard InChI: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
IUPAC Standard InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N
CAS Registry Number: 150-84-5
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: Citronellol acetate; Citronellyl acetate; Natural rhodinol, acetylated; 3,7-Dimethyl-6-octenyl acetate; β-Citronellyl acetate; Acetic acid, citronellyl ester; Acetic acid, 3,7-dimethyl-6-octen-1-yl ester; 1-Acetoxy-3,7-dimethyloct-6-ene; 2-Octen-8-ol, 2,6-dimethyl-, acetate; 3,7-Dimethyl-6-octen-1-yl acetate; Cephreine; β-Citronellol, acetate; CitronellyI acetate; 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate; NSC 4893; Cytronellyl acetate; Acetic acid, rhodinyl ester
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Options:
- Switch to calorie-based units

Normal alkane RI, 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	Carbowax 20M	Supelco CO Wax-10	Supelco CO Wax-10	Innowax FSC	Carbowax 20M
Column length (m)		60.	60.	60.
Carrier gas		Helium	Helium	He
Substrate
Column diameter (mm)		0.32	0.32	0.25
Phase thickness (μm)		0.25	0.25	0.25
Program	not specified	35 0C (6 min) 2 0C/min -> 60 0C (5 min) 5 0C/min -> 200 0C 25 0C/min -> 250 0C (6 min)	not specified	60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C	not specified
I	1664.	1660.	1679.	1668.	1645.
Reference	Lee, Chong, et al., 2012	Prompona, Kandylis, et al., 2012	Prompona, Kandylis, et al., 2012	Kosar, Özek, et al., 2005	Vinogradov, 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-Innowax FSC	Innowax	HP-Innowax FSC	Carbowax 20M	Carbowax 20M
Column length (m)	60.	60.	60.	60.
Carrier gas		He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25
Program	60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C	60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C	60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C	not specified	not specified
I	1668.	1671.	1668.	1645.	1645.
Reference	Tabanca, Kirimer, et al., 2001	Baser, Tabanca, et al., 2000	Bagci, Baser, et al., 1999	Tirado, Stashenko, et al., 1995	Shibamoto, 1987
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

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

Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q., Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts, Uncorrected proof, 2012, 000-000. [all data]

Prompona, Kandylis, et al., 2012
Prompona, K.-D.; Kandylis, P.; Tsakiris, A.; Kanellaki, M.; Kourkoutas, Y., Application of alternative technologies for elimination of artificial colorings in alcoholic beverages produced by Citrus medica and potential impact on human health, Food Nutrition Sci., 2012, 3, 07, 959-969, https://doi.org/10.4236/fns.2012.37127 . [all data]

Kosar, Özek, et al., 2005
Kosar, M.; Özek, T.; Göger, F.; Kürkcüoglu, M.; Hüsnü Can Baser, K., Comparison of Microwave-Assisted Hydrodistillation and Hydrodistillation Methods for the Analysis of Volatile Secondary Metabolites, Pharm. Biol., 2005, 43, 6, 491-495, https://doi.org/10.1080/13880200500220136 . [all data]

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

Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Can Baser, K.H., The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum, Turk. J. Chem., 2001, 25, 201-208. [all data]

Baser, Tabanca, et al., 2000
Baser, K.H.C.; Tabanca, N.; Özek, T.; Demirci, B.; Duran, A.; Duman, H., Composition of the essential oil of Chaerophyllum aksekiense A. Duran et Duman, a recently described endemic from Turkey, Flavour Fragr. J., 2000, 15, 1, 43-44, https://doi.org/10.1002/(SICI)1099-1026(200001/02)15:1<43::AID-FFJ864>3.0.CO;2-# . [all data]

Bagci, Baser, et al., 1999
Bagci, E.; Baser, K.H.C.; Kürkcüoglu, M.; Babac, T.; Celik, S., Study of the essential oil composition of two subspecies of Abies cilicica (Ant. et Kotschy) Carr. from Turkey, Flavour Fragr. J., 1999, 14, 1, 47-49, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<47::AID-FFJ782>3.0.CO;2-R . [all data]

Tirado, Stashenko, et al., 1995
Tirado, C.B.; Stashenko, E.E.; Combariza, M.Y.; Martinez, J.R., Comparative study of Colombian citrus oils by high-resolution gas chromatography and gas chromatography-mass spectrometry, J. Chromatogr. A, 1995, 697, 1-2, 501-513, https://doi.org/10.1016/0021-9673(94)00955-9 . [all data]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Notes

Go To: Top, Normal alkane RI, polar column, custom temperature program, 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.