Linalyl acetate

Formula: C₁₂H₂₀O₂
Molecular weight: 196.2860
IUPAC Standard InChI: InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
IUPAC Standard InChIKey: UWKAYLJWKGQEPM-UHFFFAOYSA-N
CAS Registry Number: 115-95-7
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: 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate; Acetic acid linalool ester; Bergamiol; Bergamol; Bergamot mint oil; Linalool acetate; 1,5-Dimethyl-1-vinyl-4-hexenyl acetate; Licareol acetate; Linalol acetate; Lynalyl acetate; 3,7-Dimethyl-1,6-octadien-3-ol acetate; 3,7-Dimethyl-1,6-octadien-3-yl acetate; Phanteine; (.+/-.)-Linalyl acetate; 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate; Linaloyl acetate; NSC 2138; (+)-Linalyl acetate
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Equity-5MS	BP-1	HP-5	RTX-1	HP-5
Column length (m)	30.	50.	30.	60.	30.
Carrier gas	He	He	N2	He	He
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.22	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	60.	50.
T_end (C)	250.	220.	220.	230.	250.
Heat rate (K/min)	3.	2.	5.	2.	4.
Initial hold (min)			10.		4.
Final hold (min)	10.	20.		35.	10.
I	1251.	1236.	1258.	1237.	1257.
Reference	Belsito E.L., Carbone C., et al., 2007	Duquesnoy, Castola, et al., 2007	Flamini, Tebano, et al., 2007	Paolini, Muselli, et al., 2007	Quijano, Salamanca, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-1	DB-5	DB-5	DB-1	SLB-5ms
Column length (m)	30.	30.	30.	30.
Carrier gas	He	He	N2	N2
Substrate
Column diameter (mm)	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25
T_start (C)	50.	50.	60.	50.	50.
T_end (C)	250.	250.	240.	220.	325.
Heat rate (K/min)	5.	5.	3.	4.	7.
Initial hold (min)	3.	3.	3.
Final hold (min)	15.	15.	3.		10.
I	1270.	1272.	1246.	1251.	1250.
Reference	Blagojevic, Radulovic, et al., 2006	Blagojevic, Radulovic, et al., 2006	Dob, Dahmane, et al., 2006	Kuiate, Bessière, et al., 2006	Mondello and Costa, 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SLB-5ms	5 % Phenyl methyl siloxane	DB-5	SPB-1	HP-5MS
Column length (m)			30.	30.	30.
Carrier gas			He	He	He
Substrate
Column diameter (mm)			0.32	0.2	0.25
Phase thickness (μm)			0.25	0.2	0.25
T_start (C)	50.	50.	60.	70.	60.
T_end (C)	325.	325.	280.	220.	280.
Heat rate (K/min)	7.	7.	3.	3.	4.
Initial hold (min)					5.
Final hold (min)	10.	10.		15.
I	1250.	1250.	1250.	1240.	1259.
Reference	Mondello and Costa, 2006	Mondello and Costa, 2006	Pavlovic, Tzakou, et al., 2006	Salgueiro L.R., Pinto E., et al., 2006	Saroglou, Dorizas, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-1	DB-1	5 % Phenyl methyl siloxane	DB-1	CP Sil 5 CB
Column length (m)	60.	30.	30.	30.	50.
Carrier gas			He	He	H2
Substrate
Column diameter (mm)	0.22	0.32	0.25	0.25	0.22
Phase thickness (μm)	0.25	0.25	1.	0.25	0.13
T_start (C)	60.	50.	40.	40.	40.
T_end (C)	220.	250.	250.	260.	300.
Heat rate (K/min)	2.	2.	7.	2.	4.
Initial hold (min)		8.	10.	5.
Final hold (min)	20.		5.	20.	10.
I	1240.	1237.	1248.	1248.	1240.
Reference	Cozzani, Muselli, et al., 2005	Dob, Dahmane, et al., 2005	Estevez, Ventanas, et al., 2005	de Feo, Urrunaga Soria, et al., 2005	Idzojtic, Kajba, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-1	DB-5	DB-5	ZB-5	SPB-1
Column length (m)	60.	30.	30.	0.	30.
Carrier gas	He	N2	N2		He
Substrate
Column diameter (mm)	0.22	0.25	0.25	0.32	0.2
Phase thickness (μm)	0.25	0.25	0.25	0.5	0.2
T_start (C)	60.	60.	60.	40.	70.
T_end (C)	230.	240.	240.	265.	220.
Heat rate (K/min)	2.	3.	3.	7.	3.
Initial hold (min)
Final hold (min)	35.			5.	15.
I	1237.	1258.	1258.	1261.	1240.
Reference	Paolini, Costa, et al., 2005	Flamini, Cioni, et al., 2004	Flamini, Cioni, et al., 2004	Gocmen, Gurbuz, et al., 2004	Moldão-Martins, Beirão-da-Costa, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-1	DB-5	HP-5	DB-5
Column length (m)	30.	30.	30.	30.	25.
Carrier gas	He	He	N2		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)	50.	40.	70.	25.	60.
T_end (C)	300.	250.	230.	150.	260.
Heat rate (K/min)	5.	3.	2.	3.	4.
Initial hold (min)	5.		2.	5.
Final hold (min)		20.	20.
I	1256.	1231.	1261.	1259.	1258.
Reference	Mumm, Tiemann, et al., 2004	Brat, Rega, et al., 2003	Choi, 2003	Isidorov, Vinogorova, et al., 2003	Javidnia, Miri, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-1	DB-5	Mega 5MS	HP-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	He	He	N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	40.	60.	40.	60.
T_end (C)	280.	325.	240.	240.	220.
Heat rate (K/min)	4.	3.	3.	3.	5.
Initial hold (min)	5.			2.	10.
Final hold (min)
I	1258.	1239.4	1257.	1251.	1258.
Reference	Skaltsa, Demetzos, et al., 2003	Sun and Stremple, 2003	Tampieri, Galuppi, et al., 2003	Verzera, Trozzi, et al., 2003	Flamini, Cioni, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	BP-1	RTX-5	HP-5	HP-5MS
Column length (m)	30.	50.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	45.	60.	50.
T_end (C)	260.	220.	300.	280.	250.
Heat rate (K/min)	4.	2.	3.	3.	5.
Initial hold (min)			6.		2.
Final hold (min)		20.	10.		5.
I	1257.	1239.	1257.	1238.	1234.
Reference	Javidnia, Miri, et al., 2002	Lota, de Rocca Serra, et al., 2002	Mondello, Zappia, et al., 2002	Pitarokili, Couladis, et al., 2002	Shang, Hu, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-5	RTX-5	OV-1	HP-5	RTX-5 MS
Column length (m)	30.	30.	25.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5	0.25	0.25
T_start (C)	45.	45.	50.	60.	70.
T_end (C)	250.	250.	200.	280.	210.
Heat rate (K/min)	3.	3.	2.	3.	4.
Initial hold (min)	6.	6.	1.	5.	10.
Final hold (min)			5.		10.
I	1257.	1264.	1240.13	1257.	1261.
Reference	Shellie, Mondello, et al., 2002	Shellie, Mondello, et al., 2002	Tarján, Bitter, et al., 2002	Aligiannis, Kalpoutzakis, et al., 2001	Hudaib, Grazia Bellardi, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	RTX-5 MS	BP-1	BP-1	CP Sil 5 CB	BP-1
Column length (m)	30.	50.	50.	50.	50.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.22	0.22	0.32	0.22
Phase thickness (μm)	0.25	0.25	0.25	0.4	0.25
T_start (C)	70.	60.	60.	60.	60.
T_end (C)	210.	220.	220.	280.	220.
Heat rate (K/min)	4.	2.	2.	3.	2.
Initial hold (min)	10.			10.
Final hold (min)	10.			60.	20.
I	1261.	1239.	1239.	1243.	1239.
Reference	Hudaib, Grazia Bellardi, et al., 2001	Lota, Serra, et al., 2001	Lota, Serra, et al., 2001	Pino, Marbot, et al., 2001	Rezzi, Bighelli, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	HP-5MS	BP-1	SE-30	CP Sil 5 CB
Column length (m)	50.	30.	50.	50.	50.
Carrier gas		He	He		H2
Substrate
Column diameter (mm)	0.22	0.25	0.22	0.2	0.22
Phase thickness (μm)	0.25	0.25	0.25		0.13
T_start (C)	60.	60.	60.	50.	40.
T_end (C)	220.	280.	230.	250.	300.
Heat rate (K/min)	2.	4.	2.	6.	4.
Initial hold (min)		5.
Final hold (min)	20.		35.		10.
I	1240.	1258.	1239.	1244.	1238.
Reference	Rezzi, Cavaleiro, et al., 2001	Skaltsa, Mavrommati, et al., 2001	Lota, de Rocca Serra, et al., 2000	Paramonov, Khalilova, et al., 2000	Pfeifhofer, 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5	Mega 5MS	DB-5	Methyl Silicone
Column length (m)	30.	30.	30.	30.
Carrier gas	He	N2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25
T_start (C)	70.	70.	40.	50.	50.
T_end (C)	230.	230.	240.	250.	250.
Heat rate (K/min)	2.	2.	3.	3.	4.
Initial hold (min)			2.
Final hold (min)
I	1259.	1269.	1251.	1256.	1242.
Reference	Song, Sawamura, et al., 2000	Song, Sawamura, et al., 2000, 2	Verzera, la Rosa, et al., 2000	Isidorov, Zenkevich, et al., 1998	Analytical Methods Committee, 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-1	DB-1	OV-101	CP Sil 5 CB
Column length (m)	60.	30.	30.	50.	26.
Carrier gas	He			H2
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.32	0.32
Phase thickness (μm)	1.				1.25
T_start (C)	40.	50.	50.	50.	100.
T_end (C)	220.	300.	300.	200.	250.
Heat rate (K/min)	3.	2.	2.	2.	10.
Initial hold (min)
Final hold (min)
I	1252.	1239.2	1242.5	1241.	1239.
Reference	Le Quere and Latrasse, 1990	Chang, Sheng, et al., 1989	Chang, Sheng, et al., 1989	Pieribattesti, Smadja, et al., 1988	Halket and Schulten, 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Packed	Capillary
Active phase	CP Sil 5 CB	OV-101	OV-101
Column length (m)	26.	2.
Carrier gas		Ar
Substrate		W-AW-DMCS
Column diameter (mm)	0.32
Phase thickness (μm)	1.25
T_start (C)	100.	100.	100.
T_end (C)	250.
Heat rate (K/min)	10.	2.	2.
Initial hold (min)
Final hold (min)
I	1241.	1240.	1240.
Reference	Halket and Schulten, 1985	Szabolcs, Benecke, et al., 1985	Benecke, Thieme, et al., 1982
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Belsito E.L., Carbone C., et al., 2007
Belsito E.L.; Carbone C.; Di Gioia M.L.; Leggio A.; Liguoiri A.; Perri F.; Siciliano C.; Viscomi M.C., Comparison of the volatile constituents in cold-pressed bergamot oil and a volatile oil isolated by vacuum distillation, J. Agric. Food Chem., 2007, 55, 19, 7847-7851, https://doi.org/10.1021/jf070997q . [all data]

Duquesnoy, Castola, et al., 2007
Duquesnoy, E.; Castola, V.; Casanova, J., Composition and chemical variability of the twig oil of Abies alba Miller from Corsica, Flavour Fragr. J., 2007, 22, 4, 293-299, https://doi.org/10.1002/ffj.1796 . [all data]

Flamini, Tebano, et al., 2007
Flamini, G.; Tebano, M.; Cioni, P.L.; Ceccarini, L.; Ricci, A.S.; Longo, I., Comparison between the conventional method of extraction of essential oil of Laurus nobilis L. and a novel method which uses microwaves applied in situ, without resorting to an oven, J. Chromatogr. A, 2007, 1143, 1-2, 36-40, https://doi.org/10.1016/j.chroma.2007.01.031 . [all data]

Paolini, Muselli, et al., 2007
Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 2007, 22, 6, 479-487, https://doi.org/10.1002/ffj.1824 . [all data]

Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812 . [all data]

Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o . [all data]

Dob, Dahmane, et al., 2006
Dob, T.; Dahmane, D.; Agli, M.; Chelghoum, C., Essential oil composition of Lavandula stoechas from Algeria, Pharm. Biol., 2006, 44, 1, 60-64, https://doi.org/10.1080/13880200500496421 . [all data]

Kuiate, Bessière, et al., 2006
Kuiate, J.R.; Bessière, J.M.; Vilarem, G.; Amvam Zollo, P.H., Chemical composition and antidermatophytic properties of the essential oils from leaves, flowers and fruits of Cupressus lusitanica Mill. from Cameroon, Flavour Fragr. J., 2006, 21, 4, 693-697, https://doi.org/10.1002/ffj.1686 . [all data]

Mondello and Costa, 2006
Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 2006, 20, March, 17-19. [all data]

Pavlovic, Tzakou, et al., 2006
Pavlovic, M.; Tzakou, O.; Petrakis, P.V.; Couladis, M., The essential oil of Hypericum perforatum L., Hypericum tetrapterum Fries and Hypericum olympicum L. growing in Greece, Flavour Fragr. J., 2006, 21, 1, 84-87, https://doi.org/10.1002/ffj.1521 . [all data]

Salgueiro L.R., Pinto E., et al., 2006
Salgueiro L.R.; Pinto E.; Goncalves M.J.; Costa I.; Palmeira A.; Cavaleiro C.; Pina-Vaz C.; Rodrigues A.G.; Martinez-De-Oliveira J., Antifungal activity of the essential oil of Thymus capitellatus against Candida, Aspergillus and dermatophyte strains, Flavour Fragr. J., 2006, 21, 5, 749-753, https://doi.org/10.1002/ffj.1610 . [all data]

Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

Cozzani, Muselli, et al., 2005
Cozzani, S.; Muselli, A.; Desjobert, J.-M.; Bernardini, A.-F.; Tomi, F.; Casanova, J., Chemical composition of essential oil of Teucrium polium subsp. capitatum (L.) from Corsica, Flavour Fragr. J., 2005, 20, 4, 436-441, https://doi.org/10.1002/ffj.1463 . [all data]

Dob, Dahmane, et al., 2005
Dob, T.; Dahmane, D.; Berramdane, T.; Chelghoum, C., Chemical composition of the essential oil of Artemisia campestris L. from Algeria, Pharm. Biol., 2005, 43, 6, 512-514, https://doi.org/10.1080/13880200500220664 . [all data]

Estevez, Ventanas, et al., 2005
Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 2005, 53, 21, 8317-8324, https://doi.org/10.1021/jf051025q . [all data]

de Feo, Urrunaga Soria, et al., 2005
de Feo, V.; Urrunaga Soria, E.; Urrunaga Soria, R.; Pizza, C., Composition and in vitro toxicity of the essential oil of Tagetes terniflora HBK. (Asteraceae), Flavour Fragr. J., 2005, 20, 1, 89-92, https://doi.org/10.1002/ffj.1379 . [all data]

Idzojtic, Kajba, et al., 2005
Idzojtic, M.; Kajba, D.; Franjic, J., Differentiation of F₁ hybrids P. nigra J. F. Arnold × P. sylvestris L., P. nigra J. F. Arnold × P. densiflora Siebold et Zucc., P. nigra J. F. Arnold × P. thunbergiana Franco and their parental species by needle volatile composition, Biochem. Syst. Ecol., 2005, 33, 4, 427-439, https://doi.org/10.1016/j.bse.2004.10.008 . [all data]

Paolini, Costa, et al., 2005
Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 2005, 1076, 1-2, 170-178, https://doi.org/10.1016/j.chroma.2005.03.131 . [all data]

Flamini, Cioni, et al., 2004
Flamini, G.; Cioni, P.L.; Morelli, I.; Maccioni, S.; Baldini, R., Phytochemical typologies in some populations of Myrtus communis L. on Caprione Promontory (East Liguria, Italy), Food Chem., 2004, 85, 4, 599-604, https://doi.org/10.1016/j.foodchem.2003.08.005 . [all data]

Gocmen, Gurbuz, et al., 2004
Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 2004, 218, 6, 573-578, https://doi.org/10.1007/s00217-004-0913-6 . [all data]

Moldão-Martins, Beirão-da-Costa, et al., 2004
Moldão-Martins, M.; Beirão-da-Costa, S.; Neves, C.; Cavaleiro, C.; Salgueiro, L.; Beirão-da-Costa, M.L., Olive oil flavoured by the essential oils of Mentha × piperita and Thymus mastichina L., Food Qual. Pref., 2004, 15, 5, 447-452, https://doi.org/10.1016/j.foodqual.2003.08.001 . [all data]

Mumm, Tiemann, et al., 2004
Mumm, R.; Tiemann, T.; Schulz, S.; Hilker, M., Analysis of volatiles from black pine (Pinus nigra): significance of wounding and egg deposition by a herbivorous sawfly, Phytochemistry, 2004, 65, 24, 3221-3230, https://doi.org/10.1016/j.phytochem.2004.10.010 . [all data]

Brat, Rega, et al., 2003
Brat, P.; Rega, B.; Alter, P.; Reynes, M.; Brillouet, J.-M., Distribution of volatile compounds in the pulp, cloud, and serum of freshly squeezed orange juice, J. Agric. Food Chem., 2003, 51, 11, 3442-3447, https://doi.org/10.1021/jf026226y . [all data]

Choi, 2003
Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov × C. sinensis Osbeck) × C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 2003, 51, 9, 2687-2692, https://doi.org/10.1021/jf021069o . [all data]

Isidorov, Vinogorova, et al., 2003
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Notes

Go To: Top, Van Den Dool and Kratz RI, non-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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