Octanal, 2-(phenylmethylene)-
- Formula: C15H20O
- Molecular weight: 216.3187
- IUPAC Standard InChI: InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12-
- IUPAC Standard InChIKey: GUUHFMWKWLOQMM-QINSGFPZSA-N
- CAS Registry Number: 101-86-0
- Chemical structure:
This structure is also available as a 2d Mol file - Species with the same structure:
- Stereoisomers:
- Other names: Cinnamaldehyde, α-hexyl-; α-n-Hexyl-β-phenylacrolein; α-Hexylcinnamaldehyde; α-Hexylcinnamic aldehyde; Hexyl cinnamic aldehyde; 2-Hexyl-3-phenyl-2-propenal; 2-Hexyl-3-phenyl-propenal; n-Hexyl cinnamaldehyde; 2-(Phenylmethylene)octanal; 2-Hexylcinnamaldehyde; NSC 406799; α-Hexylcinnamyl aldehyde; Hexylcinnamaldehyde
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Phase change data
Go To: Top, IR Spectrum, 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: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (bar) | Reference |
|---|---|---|
| 448.2 | 0.020 | Aldrich Chemical Company Inc., 1990 |
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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| Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
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 | Japan AIST/NIMC Database- Spectrum MS-IW-6337 |
| NIST MS number | 236288 |
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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SE-30 | 100. | 1726.2 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-1 | 1728. | Raina, Srivastava, et al., 2001 | 25. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5MS | 1750. | Mondello, Sciarrone, et al., 2007 | 10. m/0.1 mm/0.1 μm, 40. K/min; Tstart: 40. C; Tend: 250. C |
| Capillary | SLB-5ms | 1747. | Mondello and Costa, 2006 | 7. K/min, 325. C @ 10. min; Tstart: 50. C |
| Capillary | SLB-5ms | 1746. | Mondello and Costa, 2006 | 7. K/min, 325. C @ 10. min; Tstart: 50. C |
| Capillary | 5 % Phenyl methyl siloxane | 1743. | Mondello and Costa, 2006 | 7. K/min, 325. C @ 10. min; Tstart: 50. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5MS | 1746. | Mondello, Sciarrone, et al., 2007 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BPX-5 | 1764. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 100. C; Tend: 999. C |
| Capillary | BPX-5 | 1763. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C |
| Capillary | BPX-5 | 1764. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C |
| Capillary | BPX-5 | 1765. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C |
| Capillary | BPX-5 | 1766. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 3. K/min; Tstart: 60. C; Tend: 999. C |
| Capillary | BPX-5 | 1770. | Bieri and Marriott, 2008 | 30. m/0.25 mm/0.25 μm, Hydrogen, 5. K/min; Tstart: 60. C; Tend: 999. C |
| Capillary | Equity-5 MS | 1746. | Mondello, Casilli, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 1.5 K/min; Tstart: 40. C; Tend: 260. C |
| Capillary | PE-5 | 1728. | Singh, Raina, et al., 2005 | 30. m/0.32 mm/0.25 μm, H2, 60. C @ 2. min, 5. K/min, 230. C @ 4. min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 1727. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 2309. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Phase change data, 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.
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Tudor, 1997
Tudor, E.,
Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6
. [all data]
Raina, Srivastava, et al., 2001
Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S.,
Essential oil composition of Cinnamomum zeylanicum Blume leaves from Little Andaman, India,
Flavour Fragr. J., 2001, 16, 5, 374-376, https://doi.org/10.1002/ffj.1016
. [all data]
Mondello, Sciarrone, et al., 2007
Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G.,
Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances,
J. Sep. Sci., 2007, 30, 12, 1905-1911, https://doi.org/10.1002/jssc.200600541
. [all data]
Mondello and Costa, 2006
Mondello, L.; Costa, R.,
A new generation of GC capillary columns: SLB-5ms,
The Reporter (Europe), 2006, 20, March, 17-19. [all data]
Bieri and Marriott, 2008
Bieri, S.; Marriott, P.J.,
Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography,
Anal. Chem., 2008, 80, 3, 760-768, https://doi.org/10.1021/ac071367q
. [all data]
Mondello, Casilli, et al., 2008
Mondello, L.; Casilli, A.; Tranchida, Q.; Sciarrone, D.; Dugo, P.; Dugo, G.,
Analysis of allergens in fragrances using multiple heart-cut multidimentional gas chromatography - mass spectrometry,
LC-GC Europe, 2008, 21, 130. [all data]
Singh, Raina, et al., 2005
Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S.,
Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars,
Flavour Fragr. J., 2005, 20, 3, 302-305, https://doi.org/10.1002/ffj.1417
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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