1-Butanol, 3-methyl-, acetate
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
- CAS Registry Number: 123-92-2
- 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: Isopentyl alcohol, acetate; Acetic acid, 3-methylbutyl ester; Banana oil; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetate; Pear oil; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; CH3C(O)O(CH2)2CH(CH3)2; Isopentyl ethanoate; 3-Methyl-1-butanol acetate; 3-Methylbutyl ethanoate; Acetic acid, isopentyl ester; 2-Methylbutyl ethanoate; Isoamylester kyseliny octove; i-Amyl acetate; 3-Methylbutyl ester of acetic acid; β-Methyl butyl acetate; 3-Methyl butyl ester acetic acid; Amyl acetate ester; Amyl acetate, common; Isopentyl ester acetic acid; Acetic acid, isoamyl ester; 3-Methyl-1-butanyl acetate; 3-methyl-but-1-yl acetate; 1-Butanol, 3-methyl-, 1-acetate; NSC 9260; Isopentyl alcohol, acetate pear oil; Jargonelle pear essence; 3-methyl-1-butyl acetate (isoamyl acetate)
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Normal alkane RI, 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 | FFAP-CB | Carbowax 20M | SOLGel-Wax | SOLGel-Wax | SOLGel-Wax |
Column length (m) | 25. | 30. | 30. | 30. | |
Carrier gas | Nitrogen | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.30 | 0.25 | 0.25 | 0.25 | |
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 220 0C | not specified | 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) | 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) | not specified |
I | 1114. | 1110. | 1127. | 1127. | 1127. |
Reference | Collin, Nizet, et al., 2012 | Lee, Chong, et al., 2012 | Johanningsmeier and McFeeters, 2011 | Johanningsmeier and McFeeters, 2011 | Johanningsmeier and McFeeters, 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | HP-Innowax | DB-Wax | DB-Wax | BP-20 |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | Hydrogen | Helium | Hydrogen | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.50 | 0.50 | 0.25 |
Program | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min) | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) |
I | 1127. | 1129. | 1124. | 1124. | 1165. |
Reference | Sampaio, Garruti, et al., 2011 | Xiao, Dai, et al., 2011 | San-Juan, Petka, et al., 2010 | Ferreira, Juan, et al., 2009 | Rodrigues, Caldera, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BP-20 | BP-20 | DB-Wax | DB-Wax | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) | 40 0C (1 min) 2 0C/min -> 100 0C (2 min) 1.7 0C/min -> 180 0C (1 min) 25 0C/min -> 220 0C (10 min) | 50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C | 40 0C (4 min) 3 0C/min -> 50 0C 5 0C/min -> 120 0C 7 0C/min -> 175 0C 10 0C/min -> 230 0C (8 min) | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) |
I | 1166. | 1167. | 1113. | 1132. | 1123. |
Reference | Rodrigues, Caldera, et al., 2008 | Rodrigues, Caldera, et al., 2008 | Tao, Wenlai, et al., 2008 | Yongsheng, Hua, et al., 2008 | Bosch-Fuste, Riu-Aumatell, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | HP-Innowax | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | Hydrogen | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.50 | 0.25 | 0.5 | 0.25 |
Program | 40C(3min) => 4C/min => 160C => 7C/min => 230C (8min) | 60 0C (3 min) 2 0C/min -> 220 0C 3 0C/min -> 245 0C (20 min) | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) | 30C(2min) => 4C/min => 130C => 8C/min => 250C(5min) | not specified |
I | 1132. | 1135. | 1122. | 1098. | 1116. |
Reference | Li, Tao, et al., 2007 | Selli, 2007 | Tian, Zhang, et al., 2007 | Weldegergis B.T., Tredoux A.G.J., et al., 2007 | Riu-Aumatell, Bosch-Fuste´, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Innowax FSC | DB-FFAP | DB-Wax | BP-21 | Innowax |
Column length (m) | 60. | 30. | 50. | 60. | |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.22 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 15C/min => 230C (10min) | not specified | 50C => 2.5C/min => 180C(2min) => 1C/min => 200C(10min) | 50C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
I | 1136. | 1117. | 1130. | 1125. | 1136. |
Reference | Baser, Özek, et al., 2004 | Buettner, 2004 | Escudero, Gogorza, et al., 2004 | Salinas, Zalacain, et al., 2004 | Selli, Kürkçüoglu, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | PEG-20M | DB-Wax | CP-Wax 52CB | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 60. | |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | |
Program | not specified | 50C(8min) => 4C/min => 110C => 16C/min => 200C | 60C(2min) => 2C/min => 220C => 3C/min => 245C(20min) | 50C(5min) => 7C/min => 180C => 10C/min => 240C(10min) | 40C(20min) => (1.5C/min) => 200C => (10C/min) => 250C(120min) |
I | 1110. | 1111. | 1131. | 1115. | 1132. |
Reference | Vinogradov, 2004 | Garruti, Franco, et al., 2003 | Selli, Cabaroglu, et al., 2003 | Escalona, Birkmyre, et al., 2002 | Rogerson and de Freitas, 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | TRWAX | CP-Wax 52CB | DB-Wax | Innowax FSC | PEG |
Column length (m) | 60. | 30. | 30. | 60. | 40. |
Carrier gas | He | He | He | He | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.182 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.30 |
Program | not specified | 50C(5min) => 7C/min => 180C => 10C/min => 240C(10min) | 25 0C (0.5 min) 50 K/min -> 50 0C 3.5 K/min -> 150 0C 7.5 K/min -> 240 0C | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 35 0C (5 min) 5 0C/min -> 100 0C 3 0C/min -> 200 0C (1 min) 20 0C/min -> 240 0C (2 min) |
I | 1143. | 1121. | 1110. | 1136. | 1126. |
Reference | Torrens, 2002 | Escalona, Birkmyre, et al., 2001 | Miranda, Nogueira, et al., 2001 | Tabanca N., Demirci F., et al., 2001 | Vas, Gal, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | DB-FFAP | DB-FFAP | CP-Wax 52 CB | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | H2 | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | not specified | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 60 0C 2 0C/min -> 220 0C 3 0C/min -> 245 0C | 50C(2min) => 7C/min => 140C => 17.5C/min => 230C |
I | 1100. | 1114. | 1114. | 1168. | 1110. |
Reference | Vernin, Lageot, et al., 1998 | Guth, 1997 | Guth, 1997 | Carro Marino, López Tamames, et al., 1995 | Chang, Seitz, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | Carbowax 20M | Polyethylene Glycol |
Column length (m) | ||
Carrier gas | He | |
Substrate | ||
Column diameter (mm) | ||
Phase thickness (μm) | ||
Program | not specified | not specified |
I | 1115. | 1110. |
Reference | Peppard and Ramus, 1988 | MacLeod and Pieris, 1981 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.; Bouuaert, T.C.; Despartures, P.-M.,
MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds,
J. Agr. Food Chem., 2012, 60, 1, 380-381, https://doi.org/10.1021/jf203832c
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Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q.,
Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts,
Uncorrected proof, 2012, 000-000. [all data]
Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F.,
Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS),
J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x
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Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP.,
Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration,
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Xiao, Dai, et al., 2011
Xiao, Z.; Dai, S.; Niu, Y.; Yu, H.; Zhu, J.; Tian, H.; Gu, Y.,
Discrimination of Chinese vinegars based on headspace solid-phase microextraction - gas chromatography mass spectrometry of volatile compounds and multivariate analysis,
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San-Juan, Petka, et al., 2010
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Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
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Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J.,
Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data,
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Rodrigues, Caldera, et al., 2008
Rodrigues, F.; Caldera, M.; Camara, J.S.,
development of a dynamic headspace solid-phase microextraction procedure coupled to GC-qMSD for evaluation the chemical profile in alcoholic beverages,
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Tao, Wenlai, et al., 2008
Tao, L.; Wenlai, F.; Yan, X.,
Characterization of volatile and semi-volatile compounds in Chinese rica wines by headspace solid phase microextraction followed by gas chromatography - mass spectrometry,
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Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z.,
Volatile composition of young Cabernet Savignon red wine from Changli Counti (China),
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Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis,
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Impact odorants of Chardonnay dry white wine from Changli County (China),
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Selli, 2007
Selli, S.,
Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck),
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Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J.,
Research advances on the essential oils from leaves of Eucalyptus,
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Weldegergis B.T., Tredoux A.G.J., et al., 2007
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Application of a headspace sorptive extraction method for the analysis of volatile components in South African wines,
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Riu-Aumatell, Bosch-Fuste´, et al., 2006
Riu-Aumatell, M.; Bosch-Fuste´, J.; Lopez-Tamames, E.; Buxaderas, S.,
Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees,
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Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F.,
Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey,
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Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
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Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V.,
Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
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Salinas, Zalacain, et al., 2004
Salinas, M.; Zalacain, A.; Pardo, F.; Alonso, G.L.,
Stir bar sorptive extraction applied to volatile constituents evolution during Vitis vinifera ripening,
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Selli, Kürkçüoglu, et al., 2004
Selli, S.; Kürkçüoglu, M.; Kafkas, E.; Cabaroglu, T.; Demirci, B.; Baser, K.H.C.; Canbas, A.,
Volatile flavour components of mandarin wine obtained from clementines (Citrus reticula Blanco) extracted by solid-phase microextraction,
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Vinogradov, 2004
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Garruti, Franco, et al., 2003
Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L.,
Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique,
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Selli, Cabaroglu, et al., 2003
Selli, s.; Cabaroglu, T.; Canbas, A.,
Flavour components of orange wine made from a Turkish cv. Kozan,
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Escalona, Birkmyre, et al., 2002
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A.,
Effect of maturation in small oak casks on the volatility of red wine aroma compounds,
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Rogerson and de Freitas, 2002
Rogerson, F.S.S.; de Freitas, V.A.P.,
Fortification spirit, a contributor to the aroma complexity of port,
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Torrens, 2002
Torrens, J.,
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Escalona, Birkmyre, et al., 2001
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A.,
Relationship between sensory perception volatile and phenolic components in commercial Spanish red wines from different regions,
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Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M.,
Odour-active compounds of banana passa identified by aroma extract dilution analysis,
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Tabanca N., Demirci F., et al., 2001
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Composition and antimicrobial activity of the essential oil of Origanum x dolichosiphon P. H. Davis,
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Vas, Gal, et al., 1998
Vas, G.; Gal, L.; Harangi, J.; Dobo, A.; Vekey, K.,
Determination of volatile aroma compounds of Blaeufrankisch wines extracted by solid-phase microextraction,
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Vernin, Lageot, et al., 1998
Vernin, G.; Lageot, C.; Parkanyi, C.,
GC-MS(EI, PCI, NCI, SIM, ITMS) Data Bank Analysis of Flavors and Fragrances. Kovats indices
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Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
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Carro Marino, López Tamames, et al., 1995
Carro Marino, N.; López Tamames, E.; García Jares, C.M.,
Contribution to the study of the aromatic potential of three muscat Vitis vinifera varieties: identification of new compounds,
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Chang, Seitz, et al., 1995
Chang, C.-Y.; Seitz, L.M.; Chambers, E., IV,
Volatile Flavor Components of Breads Made from Hard Red Winter Wheat and Hard White Winter Wheat,
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Peppard and Ramus, 1988
Peppard, T.L.; Ramus, S.A.,
Use of Kovats' gas chromatographic retention indices in beer flavor studies,
Am. Soc. Brew. Chem. Proc., 1988, 46, 2, 26-30. [all data]
MacLeod and Pieris, 1981
MacLeod, A.J.; Pieris, N.M.,
Volatile flavor components of beli fruit (Aegle marmelos) and a processed product,
J. Agric. Food Chem., 1981, 29, 6, 1262-1264, https://doi.org/10.1021/jf00108a040
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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