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
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Normal alkane RI, polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Innowax	Carbowax	Carbowax	BP-20	DB-Wax
Column length (m)	30.	60.	60.	50.	60.
Carrier gas	Helium	He	He		He
Substrate
Column diameter (mm)	0.25	0.2	0.2	0.22	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	60.	60.	70.
T_end (C)	250.	250.	250.	220.	230.
Heat rate (K/min)	6.	2.	2.	2.	2.
Initial hold (min)	1.	8.	8.		2.
Final hold (min)	4.	15.	15.	20.	20.
I	1668.	1645.	1633.	1659.	1666.
Reference	Seo, Kim, et al., 2009	Ferhat, Meklati, et al., 2007	Ferhat, Tigrine-Kordjani, et al., 2007	Boti, Yao, et al., 2006	Choi H.S., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	Carbowax 20M	Stabilwax	PE-Wax
Column length (m)	60.	60.	60.	30.	50.
Carrier gas			N2		H2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.25
T_start (C)	70.	70.	40.	40.	60.
T_end (C)	230.	230.	190.	280.	220.
Heat rate (K/min)	2.	2.	10.	6.	4.
Initial hold (min)	2.	2.	2.	5.
Final hold (min)	20.	20.	15.	5.	2.
I	1660.	1662.	1645.	1643.	1655.
Reference	Lan Phi N.T., Nishiyama C., et al., 2006	Sawamura, Onishi, et al., 2006	Babu and Kaul, 2005	Jirovetz, Buchbauer, et al., 2005	Ram, Kumar, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	DB-Wax	DB-Wax
Column length (m)	60.	60.	60.	60.	60.
Carrier gas	N2	N2	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25			0.25
T_start (C)	70.	70.	60.	60.	40.
T_end (C)	230.	230.	220.	220.	220.
Heat rate (K/min)	2.	2.	2.	2.	3.
Initial hold (min)	2.	2.	4.	4.	5.
Final hold (min)	20.	20.
I	1669.	1669.	1658.	1658.	1660.
Reference	Choi, 2004	Choi, 2004, 2	Jiang and Kubota, 2004	Jiang and Kubota, 2004	López, Ezpeleta, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	PEG-20M	NB-20M	DB-Wax	DB-Wax	DB-Wax
Column length (m)	50.	50.	60.	60.	60.
Carrier gas		He		Nitrogen	Helium
Substrate
Column diameter (mm)	0.20	0.2	0.25	0.25	0.25
Phase thickness (μm)	0.20	0.25	0.25	0.25
T_start (C)	40.	50.	70.	70.	70.
T_end (C)	180.	250.	230.	230.	210.
Heat rate (K/min)	3.	2.	2.	2.	2.
Initial hold (min)	5.		2.	2.
Final hold (min)	30.		20.		60.
I	1645.	1670.	1665.	1665.	1654.
Reference	Narain, Almeida, et al., 2004	Raal, Arak, et al., 2004	Sawamura, Son, et al., 2004	Sawamura, Sou, et al., 2004	Mookdasanit, Tamura, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	Supelcowax-10	DB-Wax	DB-Wax
Column length (m)	60.	60.	60.	60.	60.
Carrier gas	N2	H2	He	N2	N2
Substrate
Column diameter (mm)	0.25	0.32	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5	0.25	0.25
T_start (C)	70.	40.	70.	70.	70.
T_end (C)	230.	245.	220.	230.	230.
Heat rate (K/min)	2.	1.5	2.	2.	2.
Initial hold (min)	2.			2.
Final hold (min)	20.	20.		20.
I	1634.	1655.	1671.	1652.	1665.
Reference	Tu, Onishi, et al., 2003	Gancel, Ollé, et al., 2002	Orav, Kailas, et al., 2002	Tu, Onishi, et al., 2002	Tu, Thanh, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	DB-Wax	BP-20	Supelcowax-10
Column length (m)	60.	60.	60.	50.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.22	0.32
Phase thickness (μm)	0.25	0.25		0.25	0.25
T_start (C)	40.	45.	40.	60.	70.
T_end (C)	200.	240.	220.	230.	240.
Heat rate (K/min)	2.	3.	2.	2.	5.
Initial hold (min)	2.				8.
Final hold (min)				35.	20.
I	1649.	1665.	1660.	1654.	1616.
Reference	Umano, Hagi, et al., 2002	Christoph, 2001	Jiang and Kubota, 2001	Lota, de Rocca Serra, et al., 2001	Kim, Kim, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Supelcowax-10	BP-20	Supelcowax-10	DB-Wax
Column length (m)	60.	30.	25.	30.	30.
Carrier gas	Nitrogen			He	N2
Substrate
Column diameter (mm)	0.25	0.25	0.33	0.25	0.25
Phase thickness (μm)		0.25	0.5		0.25
T_start (C)	40.	60.	80.	60.	45.
T_end (C)	200.	220.	220.	240.	220.
Heat rate (K/min)	2.	4.	5.	4.	3.
Initial hold (min)	10.
Final hold (min)
I	1649.	1667.	1671.	1662.	1669.
Reference	Tamura, Boonbumrung, et al., 2000	Choo, Wong, et al., 1999	Dunlop, Bignell, et al., 1999	Lamarque, Maestri, et al., 1998	Mölleken, Sinnwell, et al., 1998
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	PEG-20M	Carbowax 20M	Carbowax 20M	Carbowax 20M
Column length (m)	60.	60.	60.	100.	100.
Carrier gas	H2	He	He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25		0.25
T_start (C)	60.	70.	50.	70.	70.
T_end (C)	220.	210.	150.	170.	170.
Heat rate (K/min)	3.	3.	2.	1.	1.
Initial hold (min)			10.
Final hold (min)			20.
I	1672.	1671.	1645.	1656.	1658.
Reference	Werkhoff, Güntert, et al., 1998	Awano, Honda, et al., 1997	Tirado, Stashenko, et al., 1995	Shibamoto and Jennings, 1977	Shibamoto and Jennings, 1977
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

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

Seo, Kim, et al., 2009
Seo, S.-M.; Kim, J.; Lee, S.-G.; Shin, C.-H.; Shin, S.-C.; Park, I.-K., Fumigant antitermitic activity of plant essential oils and components from Aiowan (Trachyspermum ammi), Allspice (Pimenta dioica), Caraway (Carum carvi), Dill (Anethum graveolens), Geranium (Pelargonium graveolens), and Litsea (Litsea cubeba( oils against Japanese termite (Reticulitermes speratus Kolbe), J. Agric. Food Chem., 2009, 57, 15, 6596-6602. [all data]

Ferhat, Meklati, et al., 2007
Ferhat, M.A.; Meklati, B.Y.; Chemat, F., Comparison of different isolation methods of essential oil from Citrus fruits: cold pressing, hydrodistillation and microwave dry distillation, Flavour Fragr. J., 2007, 22, 6, 494-504, https://doi.org/10.1002/ffj.1829 . [all data]

Ferhat, Tigrine-Kordjani, et al., 2007
Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 2007, 65, 3-4, 217-222, https://doi.org/10.1365/s10337-006-0130-5 . [all data]

Boti, Yao, et al., 2006
Boti, J.B.; Yao, P.A.; Koukoua, G.; N'Guessan, T.Y.; Casanova, J., Components and chemical variability of Isolona campanulata Engler Diels leaf oil, Flavour Fragr. J., 2006, 21, 1, 166-170, https://doi.org/10.1002/ffj.1555 . [all data]

Choi H.S., 2006
Choi H.S., Lipolytic effects of citrus peel oils and their components, J. Agric. Food Chem., 2006, 54, 9, 3254-3258, https://doi.org/10.1021/jf052409j . [all data]

Lan Phi N.T., Nishiyama C., et al., 2006
Lan Phi N.T.; Nishiyama C.; Choi H.-S.; Sawamura M., Evaluation of aroma characteristic compounds of Citrus natsudaidai Hayata (Natsudaidai) cold-pressed peel oil, Biosci. Biotechnol. Biochem., 2006, 70, 8, 1832-1838, https://doi.org/10.1271/bbb.50705 . [all data]

Sawamura, Onishi, et al., 2006
Sawamura, M.; Onishi, Y.; Ikemoto, J.; Tu, N.T.M.; Phi, N.T.L., Characteristic odour components of bergamot (Citrus bergamia Risso) essential oil, Flavour Fragr. J., 2006, 21, 4, 609-615, https://doi.org/10.1002/ffj.1604 . [all data]

Babu and Kaul, 2005
Babu, K.G.D.; Kaul, V.K., Variation in essential oil composition of rose-scented geranium (Pelargonium sp.) distilled by different distillation techniques, Flavour Fragr. J., 2005, 20, 2, 222-231, https://doi.org/10.1002/ffj.1414 . [all data]

Jirovetz, Buchbauer, et al., 2005
Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Balinova, A.; Guangjiun, Z.; Xihan, M., Solid phase microextraction/gas chromatographic and olfactory analysis of the scent and fixative properties of the essential oil of Rosa damascena L. from China, Flavour Fragr. J., 2005, 20, 1, 7-12, https://doi.org/10.1002/ffj.1375 . [all data]

Ram, Kumar, et al., 2005
Ram, P.; Kumar, B.; Naqvi, A.A.; Verma, R.S.; Patra, N.K., Post-harvest storage effect on quantity and quality of rose-scented geranium (Pelargonium sp. cv. 'Bourbon') oil in Uttaranchal, Flavour Fragr. J., 2005, 20, 6, 666-668, https://doi.org/10.1002/ffj.1544 . [all data]

Choi, 2004
Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 2004, 19, 5, 406-412, https://doi.org/10.1002/ffj.1283 . [all data]

Choi, 2004, 2
Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 2004, 52, 26, 8099-8104, https://doi.org/10.1021/jf040239p . [all data]

Jiang and Kubota, 2004
Jiang, L.; Kubota, K., Differences in the volatile components and their odor characteristics of green and ripe fruits and dried pericarp of Japanese pepper (Xanthoxylum piperitum DC.), J. Agric. Food Chem., 2004, 52, 13, 4197-4203, https://doi.org/10.1021/jf030663a . [all data]

López, Ezpeleta, et al., 2004
López, R.; Ezpeleta, E.; Sánchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 2004, 88, 1, 95-103, https://doi.org/10.1016/j.foodchem.2004.01.025 . [all data]

Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009 . [all data]

Raal, Arak, et al., 2004
Raal, A.; Arak, E.; Orav, A., Chemical composition of coriander seed essential oil and their conformity with EP standards, Agraarteadus, 2004, 15, 4, 234-239. [all data]

Sawamura, Son, et al., 2004
Sawamura, M.; Son, U.-S.; Choi, H.-S.; Kim, M.-S.L.; Phi, N.T.L.; Fears, M.; Kumagai, Compositional changes in commercial lemon essential oil for aromatherapy, Int. J. Aromatherapy, 2004, 14, 1, 27-36, https://doi.org/10.1016/j.ijat.2004.02.001 . [all data]

Sawamura, Sou, et al., 2004
Sawamura, M.; Sou, U.-S.; Choi, H.-S.; Kim, M.-S.; Phi, N.T.L.; Fears, M.; Kumagai. C., Composition changes in commercial lemon essential oil for aromatherapy, Int. J. Aromatherapy, 2004, 14, 1, 27-36, https://doi.org/10.1016/j.ijat.2004.02.001 . [all data]

Mookdasanit, Tamura, et al., 2003
Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 2003, 9, 1, 54-61, https://doi.org/10.3136/fstr.9.54 . [all data]

Tu, Onishi, et al., 2003
Tu, N.T.M.; Onishi, Y.; Choi, H.S.; Kondo, Y.; Ukeda, H.; Sawamura, M., Characteristic odour components of Citrus sp. (Kiyookadaidai) cold-pressed peel oil, Flavour Fragr. J., 2003, 18, 6, 515-520, https://doi.org/10.1002/ffj.1260 . [all data]

Gancel, Ollé, et al., 2002
Gancel, A.-L.; Ollé, D.; Ollitrault, P.; Luro, F.; Brillouet, J.-M., Leaf and peel volatile compounds of an interspecific citrus somatic hybrid [Citrus aurantifolia (Christm.) Swing. + Citrus paradisi Macfayden], Flavour Fragr. J., 2002, 17, 6, 416-424, https://doi.org/10.1002/ffj.1119 . [all data]

Orav, Kailas, et al., 2002
Orav, A.; Kailas, T.; Müürisepp, M., Composition of blackcurrant aroma isolated from leaves, buds, and berries of Ribes nigrum L., Proc. Est. Acad. Sci. Chem., 2002, 51, 4, 225-234. [all data]

Tu, Onishi, et al., 2002
Tu, N.T.M.; Onishi, Y.; Choi, H.-S.; Kondo, Y.; Bassore, S.M.; Ukeda, H.; Sawamura, M., Characteristic odor components of Citrus sphaerocarpa Tanaka (Kabosu) cold-pressed peel oil, J. Agric. Food Chem., 2002, 50, 10, 2908-2913, https://doi.org/10.1021/jf011578a . [all data]

Tu, Thanh, et al., 2002
Tu, N.T.M.; Thanh, L.X.; Une, A.; Ukeda, H.; Sawamura, M., Volatile constituents of Vietnamese pummelo, orange, tangerine and lime peel oils, Flavour Fragr. J., 2002, 17, 3, 169-174, https://doi.org/10.1002/ffj.1076 . [all data]

Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951 . [all data]

Christoph, 2001
Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der ätherischen Öle von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumöle der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berücksichtigung von Handelsölen, Dissertation, University of Hamburg, Germany, 2001, 196. [all data]

Jiang and Kubota, 2001
Jiang, L.; Kubota, K., Formation by mechanical stimulus of the flavor compounds in young leaves of Japanese pepper (Xanthoxylum piperitum DC.), J. Agric. Food Chem., 2001, 49, 3, 1353-1357, https://doi.org/10.1021/jf001166m . [all data]

Lota, de Rocca Serra, et al., 2001
Lota, M.-L.; de Rocca Serra, D.; Tomi, F.; Casanova, J., Chemical variability of peel and leaf essential oils of 15 species of mandarins, Biochem. Syst. Ecol., 2001, 29, 1, 77-104, https://doi.org/10.1016/S0305-1978(00)00029-6 . [all data]

Kim, Kim, et al., 2000
Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 2000, 902, 2, 389-404, https://doi.org/10.1016/S0021-9673(00)00863-3 . [all data]

Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W., Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand, Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68 . [all data]

Choo, Wong, et al., 1999
Choo, L.-C.; Wong, S.-M.; Liew, K.-Y., Essential oil of nutmeg pericarp, J. Sci. Food Agric., 1999, 79, 13, 1954-1957, https://doi.org/10.1002/(SICI)1097-0010(199910)79:13<1954::AID-JSFA460>3.0.CO;2-I . [all data]

Dunlop, Bignell, et al., 1999
Dunlop, P.J.; Bignell, C.M.; Brooker, M.I.H.; Brophy, J.J.; Hibbert, D.B., Use of gas chromatograms of essential leaf oils to compare eight taxa of genus Angophora (Myrtaceae): possible relationships to the genus Eucalyptus, Biochem. Syst. Ecol., 1999, 27, 8, 815-830, https://doi.org/10.1016/S0305-1978(99)00022-8 . [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]

Mölleken, Sinnwell, et al., 1998
Mölleken, U.; Sinnwell, V.; Kubeczka, K.-H., Essential oil composition of Smyrnium olusatrum, Phytochemistry, 1998, 49, 6, 1709-1714, https://doi.org/10.1016/S0031-9422(98)00195-2 . [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]

Awano, Honda, et al., 1997
Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y., Volatile components of Phalaenopsis schilleriana Rehb. f., Flavour Fragr. J., 1997, 12, 5, 341-344, https://doi.org/10.1002/(SICI)1099-1026(199709/10)12:5<341::AID-FFJ657>3.0.CO;2-L . [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 and Jennings, 1977
Shibamoto, T.; Jennings, W.G., The volatile composition of the leaf oil of California Juniper (J. californica Carr.) in Proceedings of VII International Congress of Essential Oils, October 7-11, 1977, Kyoto, Japan, 1977, 413-418. [all data]

Notes

Go To: Top, Normal alkane RI, polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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