Acetic acid, methyl ester
- Formula: C3H6O2
- Molecular weight: 74.0785
- IUPAC Standard InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
- CAS Registry Number: 79-20-9
- 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: Methyl acetate; Devoton; Tereton; CH3COOCH3; Methyl ethanoate; Acetate de methyle; Methyl acetic ester; Methylacetaat; Methylacetat; Methyle (acetate de); Methylester kiseliny octove; Metile (acetato di); Ethyl ester of monoacetic acid; UN 1231; Methyl ester of acetic acid; NSC 405071
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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 | HP-5 | Squalane | Methyl Silicone | VB-5 |
Column length (m) | 60. | 60. | 60. | ||
Carrier gas | Helium | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 1.00 | 0.25 | 1. | ||
Program | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) | not specified | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C |
I | 531. | 528. | 509. | 509. | 525. |
Reference | Miyazaki, Plotto, et al., 2011 | Rotsatschakul, Visesanguan, et al., 2009 | Chen, 2008 | Chen and Feng, 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 | DB-5 | SE-30 | Methyl Silicone |
Column length (m) | 60. | 50. | |||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | |||
Phase thickness (μm) | 0.25 | 1.05 | |||
Program | not specified | 50C => 5C/min => 100C => 15C/min => 250C (19C) | 40C(10min) => 5C/min => 200C => 20C/min => 250C (5min) | not specified | not specified |
I | 509. | 559. | 523. | 513. | 509. |
Reference | Liu, Liang, et al., 2007 | Beaulieu, 2005 | Garcia-Estaban, Ansorena, et al., 2004 | Vinogradov, 2004 | N/A |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | SPB-1 | Polydimethyl siloxanes | DB-1 | SPB-1 |
Column length (m) | 60. | 30. | 60. | ||
Carrier gas | He | He | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.53 | 0.25 | 0.53 | ||
Phase thickness (μm) | 5. | 1. | 5.0 | ||
Program | not specified | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified | 40C (4min) => 10C/min => 200C => 50C/min => 250C | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
I | 530. | 512. | 510. | 507. | 512. |
Reference | Dittmann and Nitz, 2000 | Flanagan, Streete, et al., 1997 | Zenkevich and Chupalov, 1996 | Schuberth, 1994 | Strete, Ruprah, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | CP Sil 8 CB | DB-1 | DB-1 | SF96+Igepal |
Column length (m) | 60. | 40. | 30. | 30. | 152. |
Carrier gas | Helium | He | H2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.53 | 0.25 | 0.25 | 0.25 | 0.76 |
Phase thickness (μm) | 5.0 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 30C (2min) => 2C/min => 150C => 4C/min => 250C | 25C(1min) => 5C/min => 50C (4min) => 1.25C/min => 180C |
I | 513. | 524. | 508. | 508. | 519. |
Reference | Strete, Ruprah, et al., 1992 | Weller and Wolf, 1989 | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Flath, Altieri, et al., 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-1 |
Column length (m) | |
Carrier gas | |
Substrate | |
Column diameter (mm) | |
Phase thickness (μm) | |
Program | not specified |
I | 513. |
Reference | Ramsey and Flanagan, 1982 |
Comment | 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.
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]
Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
Int. Food Res. J., 2009, 16, 391-414. [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]
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]
Garcia-Estaban, Ansorena, et al., 2004
Garcia-Estaban, M.; Ansorena, D.; Astiasarán, I.; Ruiz, J.,
Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME),
Talanta, 2004, 64, 2, 458-466, https://doi.org/10.1016/j.talanta.2004.03.007
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Dittmann and Nitz, 2000
Dittmann, B.; Nitz, S.,
Strategies for the development of reliable QArQC methods when working with mass spectrometry-based chemosensory systems,
Sens. Actuators B, 2000, 69, 3, 253-257, https://doi.org/10.1016/S0925-4005(00)00504-9
. [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]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]
Schuberth, 1994
Schuberth, J.,
Joint use of retention index and mass spectrum in postmortem tests for volatile organics by headspace capillary gas chromatography with ion-trap detection,
J. Chromatogr. A, 1994, 674, 1-2, 63-71, https://doi.org/10.1016/0021-9673(94)85217-0
. [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]
Weller and Wolf, 1989
Weller, J.-P.; Wolf, M.,
Massenspektroskopie und Headspace-GC,
Beitr. Gerichtl. Med., 1989, 47, 525-532. [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]
Flath, Altieri, et al., 1984
Flath, R.A.; Altieri, M.A.; Mon, T.R.,
Volatile constituents of Amaranthus retroflexus L.,
J. Agric. Food Chem., 1984, 32, 1, 92-94, https://doi.org/10.1021/jf00121a024
. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [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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