1,3-Benzodioxole, 5-(1-propenyl)-
- Formula: C10H10O2
- Molecular weight: 162.1852
- IUPAC Standard InChI: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3
- IUPAC Standard InChIKey: VHVOLFRBFDOUSH-UHFFFAOYSA-N
- CAS Registry Number: 120-58-1
- 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. - Stereoisomers:
- Other names: Benzene, 1,2-(methylenedioxy)-4-propenyl-; Isosafrole; Izosafrol; 1,2-(Methylenedioxy)-4-propenylbenzene; 3,4-(Methylenedioxy)-1-propenylbenzene; 4-Propenyl-1,2-methylenedioxybenzene; 4-Propenylcatechol methylene ether; 5-(1-Propenyl)-1,3-benzodioxole; Rcra waste number U141; Isosafrol; 1,3-Benzodioxole, 5-(1-propen-1-yl)-; 6-(1-Propenyl)-1,3-benzodioxole; NSC 4884; 5-prop-1-enyl-1,3-benzodioxole
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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: 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. 10235 |
| Date | 1963/11/22 |
| Name(s) | 5-[(1E)-1-propenyl]-1,3-benzodioxole ISOSAFROLE |
| State | SOLUTION (10% IN CCl4 FOR 3800-1330, 10% IN CS2 FOR 1330-400 CM-1) |
| Instrument | DOW KBr FOREPRISM-GRATING |
| Instrument parameters | BLAZED AT 3.5, 12.0, 20.0 MICRON, CHANGED AT 5.0, 7.5, 14.9 MICRON |
| Path length | 0.011, 0.011 CM SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550 CM-1 |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, Gas Chromatography, 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
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| 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 | 249633 |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | PB-1 | 130. | 1357. | Engewald, Knobloch, et al., 1991 | Column length: 42. m; Column diameter: 0.32 mm |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1296. | Khan, Srivastava, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C (5min) => 3C/min => 245 C (5min) |
| Capillary | BP-1 | 1296. | Khan, Srivastava, et al., 2002 | 30. m/0.32 mm/0.25 μm, N2; Program: 60 C 5 C/min -> 220 C (5 min) 3 C/min -> 245 C (5 min) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1355. | Menon, Chacko, et al., 1999 | N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1360. | Vinogradov, 2004 | Program: not specified |
| Capillary | CP Sil 5 CB | 1298. | Weyerstahl, Marschall, et al., 1999 | 25. m/0.25 mm/0.39 μm, N2; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax | 2029. | Menon, Chacko, et al., 1999 | N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C |
| Packed | Carbowax 20M | 2040. | Stancher and Pertoldi, 1967 | Hydrogen, Gas-Chrom Z (80-100 mesh), 4. K/min; Column length: 2. m; Tstart: 65. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 2029. | Vinogradov, 2004 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 234.79 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
| Capillary | DB-5MS | 235.68 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 4. K/min; Tend: 310. C |
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.
Engewald, Knobloch, et al., 1991
Engewald, W.; Knobloch, T.; Haufe, G.; Muller, M.; Pohris, V.,
A Novel Method for Terpene Pattern Determination of Essential Oils by Selectivity Tuning in GC,
Fresenius' J. Anal. Chem., 1991, 341, 10, 641-643, https://doi.org/10.1007/BF00322279
. [all data]
Khan, Srivastava, et al., 2003
Khan, M.; Srivastava, S.K.; Jain, N.; Syamasundar, K.V.; Yadav, A.K.,
Chemical composition of fruit and stem essential oils of Lantana camara from northern India,
Flavour Fragr. J., 2003, 18, 5, 376-379, https://doi.org/10.1002/ffj.1197
. [all data]
Khan, Srivastava, et al., 2002
Khan, M.; Srivastava, S.K.; Syamasundar, K.V.; Singh, M.; Naqvi, A.A.,
Chemical composition of leaf and flower essential oil of Lantana camara from India,
Flavour Fragr. J., 2002, 17, 1, 75-77, https://doi.org/10.1002/ffj.1047
. [all data]
Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S.,
Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill),
Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Weyerstahl, Marschall, et al., 1999
Weyerstahl, P.; Marschall, H.; Eckhardt. A.; Christiansen, C.,
Constituents of commercial Brazilian Iantana oil,
Flavour Fragr. J., 1999, 14, 1, 15-28, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<15::AID-FFJ777>3.0.CO;2-M
. [all data]
Stancher and Pertoldi, 1967
Stancher, B.; Pertoldi, M.G.,
Characterization of commercial materials used in synthetic essential oil production. Identification and gas-chromatographic determination of impurities,
Rassegna chimica, 1967, 19, 3, 99-109. [all data]
Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W.,
Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
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