Acetic acid, pentyl ester
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: PGMYKACGEOXYJE-UHFFFAOYSA-N
- CAS Registry Number: 628-63-7
- 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. - Isotopologues:
- Other names: n-Amyl acetate; n-Pentyl acetate; Amyl acetate; Birnenoel; Pentyl acetate; Acetic acid, amyl ester; Amyl acetic ester; Amyl acetic ether; Banana oil; Pear oil; Pent-acetate; 1-Pentanol acetate; 1-Pentyl acetate; Acetic acid n-amyl ester; n-Pentyl ethanoate; Acetate d'amyle; Amylazetat; Octan amylu; Pent-acetate 28; Amylester kyseliny octove; Primary amyl acetate; Pentyl ester of acetic acid; Acetic acid, n-pentyl ester; 1-Acetoxypentane; NSC 7923
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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 | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | BPX-5 | BPX-5 | BPX-5 |
Column length (m) | 30. | 30. | 30. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | 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 |
I | 916. | 916. | 914. | 891. | 906. |
Reference | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Ortiz, Echeverra, et al., 2009 | se Souza, Cardeal, et al., 2009 | se Souza, Cardeal, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Squalane | Methyl Silicone | LM-5 | LM-5 | VB-5 |
Column length (m) | 30. | 30. | 60. | ||
Carrier gas | Helium | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 1. | ||||
Program | not specified | not specified | 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C |
I | 891. | 891. | 919. | 895. | 904. |
Reference | Chen, 2008 | Chen and Feng, 2007 | Janzanntti, Franco, et al., 2007 | Janzanntti, Franco, et al., 2007 | Karlshøj, Nielsen, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-30 | DB-5 | Polydimethyl siloxane with 5 % Ph groups | SPB-5 | SE-30 |
Column length (m) | 60. | 30. | |||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | |||
Phase thickness (μm) | 0.25 | 0.25 | |||
Program | not specified | 50C => 5C/min => 100C => 15C/min => 250C (19C) | not specified | 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C | not specified |
I | 891. | 912. | 916. | 918. | 895. |
Reference | Liu, Liang, et al., 2007 | Beaulieu, 2005 | Pino, Marbot, et al., 2005 | Crook, Boylston, et al., 2004 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | Methyl Silicone | HP-1 | SPB-1 | SPB-1 |
Column length (m) | 25. | 60. | 60. | ||
Carrier gas | He | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.53 | 0.53 | ||
Phase thickness (μm) | 5. | 5.0 | |||
Program | not specified | not specified | not specified | 40C(6min) => 5C/min => 80C => 10C/min => 200C | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
I | 891. | 896. | 897. | 892. | 892. |
Reference | N/A | Estrada and Gutierrez, 1999 | Ong, Acree, et al., 1998 | Flanagan, Streete, et al., 1997 | Strete, Ruprah, et al., 1992 |
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. | 50. | |
Carrier gas | H2 | H2 | Hydrogen | |
Substrate | ||||
Column diameter (mm) | 0.25 | 0.25 | 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 | 895. | 895. | 895. | 898. |
Reference | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Shibamoto, 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.
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [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]
Chen, 2008
Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003
. [all data]
Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]
Janzanntti, Franco, et al., 2007
Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M.,
Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007, retrieved from http://www.bibvirt.futuro.nsp.br/content/download/7005/56300/file/cta20u26.pdf. [all data]
Karlshøj, Nielsen, et al., 2007
Karlshøj, K.; Nielsen, P.V.; Larsen, T.O.,
Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis,
J. Agric. Food Chem., 2007, 55, 11, 4289-4298, https://doi.org/10.1021/jf070134x
. [all data]
Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038
. [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]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2005, 20, 98-100. [all data]
Crook, Boylston, et al., 2004
Crook, L.R.; Boylston, T.D.; Glatz, B.A.,
Effect of gas environment and sorbate addition on flavor characteristics of irradiated apple cider during storage,
J. Agric. Food Chem., 2004, 52, 23, 6997-7004, https://doi.org/10.1021/jf049454w
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
. [all data]
Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [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]
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]
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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