Benzenepropanenitrile
- Formula: C9H9N
- Molecular weight: 131.1745
- IUPAC Standard InChIKey: ACRWYXSKEHUQDB-UHFFFAOYSA-N
- CAS Registry Number: 645-59-0
- 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: 3-Phenylpropionitrile; Hydrocinnamonitrile; β-Phenylethyl cyanide; β-Phenyl propionitrile; (2-Cyanoethyl)benzene; Benzenepropionitrile; 2-Phenylethyl cyanide; 3-Phenylpropanenitrile; Hydrocinnamique nitrile; Phenethyl cyanide; Phenylpropionitrile; 3-Phenylpropiononitrile; Benzenepropanitrile; NSC 16936; 1-Phenyl-2-cyanoethane
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Phase change data
Go To: Top, 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 534.2 | K | N/A | Weast and Grasselli, 1989 |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference |
---|---|---|
386.2 | 0.01 | Aldrich Chemical Company Inc., 1990 |
Gas Chromatography
Go To: Top, Phase change data, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1244. | Afsharypuor and Suleimany, 2002 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 275. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1242.6 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 2048. | Chung, 1999 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | DB-Wax | 2041. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1186. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | HP-1 | 1198. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium, 2. K/min, 250. C @ 20. min; Tstart: 60. C |
Capillary | HP-1 | 1230. | Valette, Fernandez, et al., 2006 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 40. min; Tstart: 60. C |
Capillary | DB-5 | 1231. | Miyazawa, Nishiguchi, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
Capillary | HP-1 | 1183. | Valette, Fernandez, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; Tstart: 60. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1202. | Breme, Langle, et al., 2008 | 50. m/0.20 mm/0.33 μm, Helium; Program: not specified |
Capillary | DB-5 MS | 1250. | Cajka, Hajslova, et al., 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) |
Capillary | BPX-5 | 1246. | Machiels, van Ruth, et al., 2003 | 60. m/0.32 mm/1. μm, He; Program: 40C (4min) => 2C/min => 90C => 4C/min => 130C => 8C/min => 250 C (10min) |
Capillary | Polydimethyl siloxanes | 1188. | Zenkevich and Chupalov, 1996 | Program: not specified |
References
Go To: Top, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Afsharypuor and Suleimany, 2002
Afsharypuor, S.; Suleimany, M.,
Volatile oil constituents of Brassica oleracea var. gongylodes seeds,
J. Essent. Oil Res., 2002, 14, 1, 18-19, https://doi.org/10.1080/10412905.2002.9699748
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Chung, 1999
Chung, H.Y.,
Volatile components in fermented soybean (Glycine max) curds,
J. Agric. Food Chem., 1999, 47, 7, 2690-2696, https://doi.org/10.1021/jf981166a
. [all data]
Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R.,
Aroma-active compounds in Kimchi during fermentation,
J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991
. [all data]
Breme, Langle, et al., 2008
Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D.,
Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis,
Flavour Fragr. J., 2008, 24, 2, 88-93, https://doi.org/10.1002/ffj.1912
. [all data]
Valette, Fernandez, et al., 2006
Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M.,
Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis 'Romanesco' cauliflower seeds,
Flavour Fragr. J., 2006, 21, 1, 107-110, https://doi.org/10.1002/ffj.1530
. [all data]
Miyazawa, Nishiguchi, et al., 2005
Miyazawa, M.; Nishiguchi, T.; Yamafuji, C.,
Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey,
Flavour Fragr. J., 2005, 20, 2, 158-160, https://doi.org/10.1002/ffj.1335
. [all data]
Valette, Fernandez, et al., 2003
Valette, L.; Fernandez, X.; Poulain, S.; Loiseau, A.-M.; Lizzani-Cuvelier, L.; Levieil, R.; Restier, L.,
Volatile constituents from Romanesco cauliflower,
Food Chem., 2003, 80, 3, 353-358, https://doi.org/10.1016/S0308-8146(02)00272-8
. [all data]
Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E.,
Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles,
J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413
. [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]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]
Notes
Go To: Top, Phase change data, 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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