Butanoic acid, 2-furanylmethyl ester
- Formula: C9H12O3
- Molecular weight: 168.1898
- IUPAC Standard InChI: InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
- IUPAC Standard InChIKey: IXISGRHWGVGCAK-UHFFFAOYSA-N
- CAS Registry Number: 623-21-2
- 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: Butyric acid, furfuryl ester; Furfuryl butyrate; Furfuryl n-butyrate; 2-Furfuryl butyrate; 2-Furfuryl n-butyrate; Furfuryl butanoate
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IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CHEMICAL COMPANY |
| Source reference | COBLENTZ NO. 3263 |
| Date | Not specified, most likely prior to 1970 |
| Name(s) | 2-furylmethyl butyrate n-BUTYRIC ACID, 2-FURFURYL ESTER |
| State | SOLUTION (10% CCl4 FOR 5000-1330, 10% CS2 FOR 1330-625 CM-1) |
| Instrument | Not specified, most likely a prism, grating, or hybrid spectrometer. |
| Path length | 0.0121 CM, 0.0121 CM SPECTRAL CONTAMINATION DUE TO CS2 AROUND 850 AND CCl4 AROUND 1550 CM-1 |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | TNO Volatile Compounds in Food - Chemical Concepts |
| NIST MS number | 250080 |
Gas Chromatography
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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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1171. | Fan and Qian, 2006 | 30. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1148. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1649. | Fan and Qian, 2006 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1655. | Vinogradov, 2004 | Program: not specified |
| Capillary | HP-Innowax | 1665. | Piasenzotto, Gracco, et al., 2003 | 30. m/0.32 mm/0.5 μm, He; Program: 50C(4min) => 10C/min => 230C(10min) => 10C/min => 250C |
References
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Piasenzotto, Gracco, et al., 2003
Piasenzotto, L.; Gracco, L.; Conte, L.,
Solid phase microextraction (SPME) applied to honey quality control,
J. Sci. Food Agric., 2003, 83, 10, 1037-1044, https://doi.org/10.1002/jsfa.1502
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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