Acetic acid, octyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
- CAS Registry Number: 112-14-1
- 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: n-Octyl acetate; Caprylyl acetate; Octyl acetate; Octyl alcohol acetate; 1-Octyl acetate; Acetic acid n-octyl ester; n-Octanyl acetate; n-Octyl ethanoate; Acetate C-8; 1-Octanol acetate; NSC 67348; Octanol acetate
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Normal alkane RI, non-polar column, custom temperature program
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 MS | Siloxane, 5 % Ph | HP-5 | DB-5 | Polydimethyl siloxane, 5 % phenyl |
Column length (m) | 30. | 30. | 60. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 1.00 | ||
Program | 70 0C 5 0C/min -> 120 0C 10 0C/min -> 280 0C (20 min) | not specified | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified |
I | 1189. | 1204. | 1214. | 1202. | 1204. |
Reference | Purushothaman and Ravi, 2013 | VOC BinBase, 2012 | Kahriman, Tosun, et al., 2011 | Miyazaki, Plotto, et al., 2011 | Skogerson, Wohlgemuth, et al., 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-1 | BPX-5 | BPX-5 | BPX-5 | DB-5 |
Column length (m) | 60. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | not specified | 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) | 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) | not specified | 35 0C (2 min) 4 0C/min -> 180 0C 20 0C -> 280 0C |
I | 1187. | 1215. | 1215. | 1210. | 1216. |
Reference | Dib, Djabou, et al., 2010 | Ortiz, Echeverra, et al., 2009 | se Souza, Cardeal, et al., 2009 | se Souza, Cardeal, et al., 2009 | Pontes, de Oliveira, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5MS | SE-30 | HP-5 |
Column length (m) | 60. | 30. | 30. | 30. | |
Carrier gas | 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 | 50C => 5C/min => 100C => 15C/min => 250C (19C) | 40C(1min) => 9C/min => 130C => 2C/min => 230C | 40C => 2C/min => 60C => 4C/min => 260C | not specified | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C |
I | 1213. | 1220. | 1210. | 1193. | 1200. |
Reference | Beaulieu, 2005 | Hamm, Bleton, et al., 2005 | Maia, Andrade, et al., 2004 | Vinogradov, 2004 | Jordán, Margaría, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | DB-1 | HP-5 | HP-5 | OV-101 |
Column length (m) | 30. | 30. | 30. | 50. | |
Carrier gas | He | N2 | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.1 | 0.25 | 0.25 | ||
Program | not specified | 35C => 4C/min => 180C => 10C/min => 250C | not specified | not specified | not specified |
I | 1193. | 1204. | 1200. | 1205. | 1193. |
Reference | Krings, Banavara, et al., 2003 | Silva, Matos, et al., 2003 | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 | Yang, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | DB-1 | DB-1 | OV-101 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 30. | 30. | 25. | 50. |
Carrier gas | H2 | H2 | He | Hydrogen |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 0.31 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | ||
Program | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | not specified | not specified |
I | 1193. | 1193. | 1193. | 1200. |
Reference | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Morales and Duque, 1987 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Purushothaman and Ravi, 2013
Purushothaman, D.N.; Ravi, S.,
GC-MS analusis of essential oil obtained from Heracleum candolleanum (Wight et Arn),
J. Pharmacy Res., 2013, 6, 1, 155-157, https://doi.org/10.1016/j.jopr.2012.11.032
. [all data]
VOC BinBase, 2012
VOC BinBase,
The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]
Kahriman, Tosun, et al., 2011
Kahriman, N.; Tosun, G.; Terzioglu, S.; Karaoglu, S.A.; Yayh, N.,
Chemical composition and antimicrobial activity of the essential oils from the flower, leaf, and stem of Senecio pandurifolis,
Rec. Nat. Prod., 2011, 5, 2, 82-91. [all data]
Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G.,
Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance,
J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205
. [all data]
Skogerson, Wohlgemuth, et al., 2011
Skogerson, K.; Wohlgemuth, G.; Fiehn, O.,
VocBinNase, 2011, retrieved from http://fiehnlab.ucdavis.edu/projects//VocBinBase. [all data]
Dib, Djabou, et al., 2010
Dib, M.ElA.; Djabou, N.; Desjobert, L.-M.; Allali, H.; Tabti, B.; Muselli, A.; Costa, J.,
Characterization of volatile compounds of Daucus crinitus Desf. headspace solid phase microextraction as alternative technique to hydrodistillation,
Chem, Centr. J., 2010, 4, 16, 1-15. [all data]
Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I.,
Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples,
J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576
. [all data]
se Souza, Cardeal, et al., 2009
se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J.,
Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways,
J. Chromatogr. A., 2009, 1216, 14, 2881-2890, https://doi.org/10.1016/j.chroma.2008.10.061
. [all data]
Pontes, de Oliveira, et al., 2007
Pontes, W.J.T.; de Oliveira, J.C.S.; da Camara, C.A.G.; Lopes, A.C.H.R.; Gondim, M.G.C.G.; de Oliveira, J.V.; Schwartz, M.O.E.,
Composition and acaricidal activity of the resin's essential oil of Protium bahianum Daly against two spotted spider mite (Tetranychus Urticae),
J. Essent. Oil Res., 2007, 19, 4, 379-383, https://doi.org/10.1080/10412905.2007.9699310
. [all data]
Beaulieu, 2005
Beaulieu, J.C.,
Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars,
J. Agric. Food Chem., 2005, 53, 22, 8679-8687, https://doi.org/10.1021/jf050241w
. [all data]
Hamm, Bleton, et al., 2005
Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A.,
A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples,
Phytochemistry, 2005, 66, 12, 1499-1514, https://doi.org/10.1016/j.phytochem.2005.04.025
. [all data]
Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B.,
Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.),
Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Jordán, Margaría, et al., 2003
Jordán, M.J.; Margaría, C.A.; Shaw, P.E.; Goodner, K.L.,
Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O,
J. Agric. Food Chem., 2003, 51, 5, 1421-1426, https://doi.org/10.1021/jf020765l
. [all data]
Krings, Banavara, et al., 2003
Krings, U.; Banavara, D.S.; Berger, R.G.,
Thin layer high vacuum distillation to isolate the flavor of high-fat food,
Eur. Food Res. Technol., 2003, 217, 1, 70-73, https://doi.org/10.1007/s00217-003-0700-9
. [all data]
Silva, Matos, et al., 2003
Silva, M.G.V.; Matos, F.J.A.; Machado, M.I.L.; Craveiro, A.A.,
Essential oils of Ociumum basilicum L., O. basilicum. var. minimum L. and O. basilicum. var. purpurascens Benth. grown in north-eastern Brazil,
Flavour Fragr. J., 2003, 18, 1, 13-14, https://doi.org/10.1002/ffj.1134
. [all data]
Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E.,
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O,
J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p
. [all data]
Yang, 2001
Yang, R.,
Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry,
Chin. J. Anal. Chem., 2001, 29, 3, 313-316. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Morales and Duque, 1987
Morales, A.L.; Duque, C.,
Aroma constituents of the fruit of the moutain papaya (Carica pubescens) from Colombia,
J. Agric. Food Chem., 1987, 35, 4, 538-540, https://doi.org/10.1021/jf00076a024
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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