Isobutyl acetate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N
- CAS Registry Number: 110-19-0
- 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: Acetic acid, 2-methylpropyl ester; Acetic acid, isobutyl ester; β-Methylpropyl ethanoate; 2-Methylpropyl acetate; 2-Methyl-1-propyl acetate; Acetate d'isobutyle; Isobutyl ethanoate; 2-Methylpropyl ethanoate; Isobutylester kyseliny octove; UN 1213; 2-Methyl-1-propanol, acetate; i-Butyl acetate; NSC 8035; Isobutyl acetate fcc
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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 | CP-Sil 5 CB | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | DB-5 | HP-5 |
Column length (m) | 50. | 30. | 30. | ||
Carrier gas | Nitrogen | Hydrogen | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | ||
Phase thickness (μm) | 1.20 | 0.50 | 0.25 | ||
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | not specified | not specified | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) |
I | 730. | 780. | 782. | 771. | 772. |
Reference | Collin, Nizet, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | San-Juan, Petka, et al., 2010 | Zhao, Li, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 | Methyl Silicone | VB-5 | SE-30 |
Column length (m) | 30. | 30. | 60. | ||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 1. | ||
Program | not specified | 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) | not specified | 35C(1min) => 4C/min => 175C => 10C/min => 260C | not specified |
I | 781. | 768. | 750. | 772. | 750. |
Reference | Zhao, Li, et al., 2008 | Beaulieu and Lancaster, 2007 | Chen and Feng, 2007 | Karlshøj, Nielsen, et al., 2007 | Liu, Liang, 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 | SE-30 | HP-5 | HP-5 | BPX-5 |
Column length (m) | 60. | 30. | 30. | 60. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | |
Program | 50C => 5C/min => 100C => 15C/min => 250C (19C) | not specified | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | 40C(6min) => 2.5C/min => 150C => 90C/min => 250C | 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
I | 768. | 758. | 753. | 767. | 772. |
Reference | Beaulieu, 2005 | Vinogradov, 2004 | Jordán, Margaría, et al., 2003 | Jordán, Margaría, et al., 2003 | Machiels, van Ruth, 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 | HP-5 | MFE-73 | HP-5 | Methyl Silicone |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | H2 | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.1 | 0.25 | |
Program | not specified | not specified | 40C(5min) => 2C/min => 120C => 10C/min => 210C(30min) | 40C (6min) => 2.5C/min => 150C => 90C/min => 250C | not specified |
I | 753. | 758. | 775. | 749. | 758. |
Reference | Jordán, Goodner, et al., 2002 | Jordán, Goodner, et al., 2002 | Aznar, López, et al., 2001 | Jordán, Shaw, et al., 2001 | Estrada and Gutierrez, 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-1 | DB-1 | DB-1 | SPB-1 | SPB-1 |
Column length (m) | 60. | 60. | 60. | 60. | 60. |
Carrier gas | He | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.53 | 0.32 | 0.32 | 0.53 | 0.53 |
Phase thickness (μm) | 5. | 0.25 | 0.25 | 5.0 | 5.0 |
Program | 40C(6min) => 5C/min => 80C => 10C/min => 200C | not specified | 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified |
I | 759. | 762. | 762. | 759. | 754. |
Reference | Flanagan, Streete, et al., 1997 | Ciccioli, Cecinato, et al., 1994 | Ciccioli, Brancaleoni, et al., 1993 | Strete, Ruprah, et al., 1992 | 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 | DB-1 | DB-1 | OV-101 | OV-101 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 30. | 30. | 50. | 50. | 50. |
Carrier gas | H2 | H2 | He | He | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.24 | 0.24 | 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 | not specified |
I | 750. | 755. | 748. | 758. | 749. |
Reference | Takeoka, Flath, et al., 1988 | Takeoka, Flath, et al., 1988 | Zenkevich and Malamakhov, 1987 | Zenkevich and Malamakhov, 1987 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1 |
Column length (m) | 50. | 50. | 50. | |
Carrier gas | Hydrogen | Hydrogen | Hydrogen | |
Substrate | ||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | ||||
Program | not specified | not specified | not specified | not specified |
I | 746. | 748. | 750. | 753. |
Reference | Waggott and Davies, 1984 | Waggott and Davies, 1984 | Waggott and Davies, 1984 | Ramsey and Flanagan, 1982 |
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.
Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Gros, J.,
Le houblonnage a cru des bieres speciales belges est bien plus qu'une simple dissolution des composes aromatiques du houblon (in Flamish),
Cerevisia, 2012, 36, 4, 119-124, https://doi.org/10.1016/j.cervis.2011.12.001
. [all data]
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]
San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A.,
Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129
. [all data]
Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G.,
EXtraction, preparation and identification of volatile compounds in Changyu XO brandy,
Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0
. [all data]
Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A.,
Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe,
J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n
. [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]
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]
Machiels, van Ruth, et al., 2003
Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L.,
Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats,
Talanta, 2003, 60, 4, 755-764, https://doi.org/10.1016/S0039-9140(03)00133-4
. [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]
Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V.,
Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions,
J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u
. [all data]
Jordán, Shaw, et al., 2001
Jordán, M.J.; Shaw, P.E.; Goodner, K.L.,
Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O,
J. Agric. Food Chem., 2001, 49, 12, 5929-5933, https://doi.org/10.1021/jf010954o
. [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]
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]
Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas,
Eur Commission EUR, 1994, 549-568. [all data]
Ciccioli, Brancaleoni, et al., 1993
Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M.,
Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry,
J. Chromatogr., 1993, 643, 1-2, 55-69, https://doi.org/10.1016/0021-9673(93)80541-F
. [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]
Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C.,
Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification,
Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [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]
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
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