Benzyl nitrile
- Formula: C8H7N
- Molecular weight: 117.1479
- IUPAC Standard InChI: InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
- IUPAC Standard InChIKey: SUSQOBVLVYHIEX-UHFFFAOYSA-N
- CAS Registry Number: 140-29-4
- 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: Benzyl cyanide; Benzeneacetonitrile; Acetonitrile, phenyl-; α-Cyanotoluene; α-Tolunitrile; ω-Cyanotoluene; Phenylacetonitrile; 2-Phenylacetonitrile; Toluene, α-cyano-; USAF KF-21; (Cyanomethyl)benzene; Phenyl acetyl nitrile; UN 2470; Phenacetonitrile; 2-Phenylethanenitrile; NSC 118418
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IR Spectrum
Go To: Top, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, IR Spectrum, 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 | SE-30 | 100. | 1097.5 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
| Packed | Apiezon L | 130. | 1097. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1143. | Alissandrakis E., Tarantilis P.A., et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(3min) => 3C/min => 160C => 10C/min => 200C |
Kovats' RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1938. | Tatsuka, Suekane, et al., 1990 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1941. | Tatsuka, Suekane, et al., 1990 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min; Tend: 200. C |
| Capillary | Carbowax 20M | 1890. | Buttery, Kamm, et al., 1982 | He, 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1160. | Rout, Rao, et al., 2007 | 25. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C |
| Capillary | BPX-5 | 1161. | Dickschat J.S., Wagner-Dobler I., et al., 2005 | 25. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 300. C |
| Capillary | HP-5MS | 1140. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | BPX-5 | 1161. | Dickschat, Wenzel, et al., 2004 | 25. m/0.22 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 300. C |
| Capillary | SPB-5 | 1137. | Pino, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | HP-5 | 1145. | Flamini, Luigi Cioni, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
| Capillary | DB-5 | 1148. | Dallüge, van Stee, et al., 2002 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-5 | 1135. | Nogueira, Bittrich, et al., 2001 | 30. m/0.25 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-1 | 1103. | Stashenko, Prada, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1141.3 | 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 | Carbowax 20M | 1893. | Verzera, Campisi, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C |
| Capillary | AT-Wax | 1902. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
| Capillary | CP-Wax 52CB | 1893. | Verzera, Campisi, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 45. C @ 0.17 min, 2. K/min; Tend: 250. C |
| Capillary | Supelcowax-10 | 1919. | 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 | 1927. | Cha, Kim, et al., 1998 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
| Capillary | Carbowax 20M | 1877. | Schwab, Mahr, et al., 1989 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 4. K/min; Tend: 240. C |
| Capillary | CP-WAX 57CB | 1901. | Baltes and Mevissen, 1988 | He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP-Wax 52CB | 1931. | Condurso, Verzera, et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apieson L | 200. | 1122. | Wahlroos and Saarivirta, 1964 | Argon, Chromosorb P, silanized + 1 % Na caproate (60-80 mesh); Column length: 1.8 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5 MS | 1142. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | VF-5 MS | 1144. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
| Capillary | HP-5 MS | 1154. | Miyazawa, Marumoto, et al., 2011 | 30. m/0.25 mm/0.25 μm, Helium, 4. K/min, 260. C @ 5. min; Tstart: 40. C |
| Capillary | HP-5 MS | 1143. | Radulovic, Blagojevic, et al., 2010 | 30. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C |
| Capillary | ZB-5 | 1143. | Harrison and Priest, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min |
| Capillary | HP-1 | 1112. | Nyegue, Ndoye, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 10. K/min; Tstart: 70. C; Tend: 220. C |
| Capillary | RTX-5 MS | 1145. | Edris, Chizzola, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 2. K/min, 200. C @ 10. min |
| Capillary | ZP-5 | 1144. | Füssel, Dötterl, et al., 2007 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 7. min, 6. K/min, 260. C @ 1. min |
| Capillary | HP-101 | 1162. | Mastelic, Jerkovic, et al., 2006 | 25. m/0.2 mm/0.2 μm, He, 70. C @ 2. min, 3. K/min, 200. C @ 15. min |
| Capillary | DB-5 | 1149. | Rout, Naik, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C |
| Capillary | DB-5 | 1150. | Rout, Naik, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 2. K/min, 200. C @ 60. min; Tstart: 60. C |
| Capillary | HP-1 | 1098. | 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 | HP-1 | 1095. | Bendimerad and Bendiab, 2005 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 60. min; Tstart: 60. C |
| Capillary | BPX-5 | 1163. | Dickschat, Martens, et al., 2005 | 25. m/0.22 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; Tend: 320. C |
| Capillary | HP-5 | 1138.1 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | DB-1 | 1104. | Nyegue, Belinga-Ndoye, et al., 2005 | 30. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-5MS | 1154. | Robledo and Arzuffi, 2004 | 30. m/0.25 mm/0.25 μm, 30. K/min, 200. C @ 10. min; Tstart: 90. C |
| Capillary | OV-101 | 1095. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.25 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-5 | 1140. | Pino, Marbot, et al., 2003 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min |
| Capillary | SPB-5 | 1150. | Pino, Marbot, et al., 2002 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 1142. | Tellez, Khan, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-1 | 1111. | Stashenko, Torres, et al., 1995 | 60. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3.5 K/min; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1140. | Yusuf and Bewaji, 2011 | Helium; Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
| Capillary | DB-5 MS | 1150. | 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 | HP-5 MS | 1161. | Chuang, Lee, et al., 2007 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 50 0C (15 min) 2 0C/min -> 150 0C (10 min) 2 0C/min -> 220 0C (20 min) |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1137. | Pino, Marbot, et al., 2005 | Program: not specified |
| Capillary | BPX-5 | 1144. | 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 | 1108. | Zenkevich and Chupalov, 1996 | Program: not specified |
| Capillary | RSL-150 | 1096. | Buchbauer, Nikiforov, et al., 1994 | 60. m/0.32 mm/0.25 μm, He; Program: 30c (1.5min) => 20C/min => 55C => 6C/min => 200C(10min) |
| Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1094. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1947. | Soria, Sanz, et al., 2008 | 50. m/0.20 mm/0.20 μm, Helium, 45. C @ 2. min, 4. K/min, 190. C @ 50. min |
| Capillary | Innowax | 1896. | Bendimerad and Bendiab, 2005 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 60. min; Tstart: 60. C |
| Capillary | Carbowax 20M | 1946. | de la Fuente, Martinez-Castro, et al., 2005 | 50. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min |
| Capillary | Carbowax 20M | 1950. | Agnaniet, Mounzeo, et al., 2003 | 25. m/0.22 mm/0.25 μm, N2, 5. K/min; Tstart: 50. C; Tend: 200. C |
| Capillary | DB-Wax | 1910. | Iwatsuki, Mizota, et al., 1999 | 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; Tstart: 60. C; Tend: 210. C |
| Capillary | Carbowax 20M | 1871. | Kawakami, Ganguly, et al., 1995 | 60. C @ 4. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | PEG-20M | 1871. | Togari, Kobayashi, et al., 1995 | 50. m/0.25 mm/0.15 μm, He, 60. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | Carbowax 20M | 1871. | Kawakami and Kobayashi, 1991 | He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C |
| Capillary | Carbowax 20M | 1920. | Buttery, Parker, et al., 1981 | 50. C @ 30. min, 1. K/min; Column length: 150. m; Column diameter: 0.64 mm; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | BP-20 | 1907. | Pontes, Marques, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C |
| Capillary | Carbowax 20M | 1893. | Editorial paper, 2005 | Program: not specified |
| Capillary | HP-Innowax FSC | 1957. | Demirci, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP-Innowax | 1947. | Piasenzotto, Gracco, et al., 2003 | 30. m/0.32 mm/0.5 μm, He; Program: 50C(4min) => 10C/min => 230C(10min) => 10C/min => 250C |
| Capillary | HP Innowax FSP | 1957. | Tasdemir, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C |
References
Go To: Top, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tudor, 1997
Tudor, E.,
Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
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Comparison of the volatile composition in thyme honeys from several origins in Greece,
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Tatsuka, Suekane, et al., 1990
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Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling,
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Volatile components of alfalfa flowers and pods,
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Volatile components from mango (Mangifera indica L.) cultivars,
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Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus,
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Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
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Flamini, Luigi Cioni, et al., 2003
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Short communication. Use of solid-phase micro-extraction as a sampling technique in the determination of volatiles emitted by flowers, isolated flower parts and pollen,
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Harrison and Priest, 2009
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Notes
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