3(2H)-Thiophenone, dihydro-2-methyl-
- Formula: C5H8OS
- Molecular weight: 116.181
- IUPAC Standard InChIKey: YMZZPMVKABUEBL-UHFFFAOYSA-N
- CAS Registry Number: 13679-85-1
- 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. - Other names: Dihydro-2-methyl-3(2H)-thiophenone; 2-Methyltetrahydrothiophen-3-one; 2-Methyldihydro-3(2H)-thiophenone; 2-Methyl-3-thiolanone; 2-methyl-4,5-dihydro-3(2H)-thiophenone; 2-Methyltetrahydrothiophene-3-one; 2-Methylthiolan-3-one; 2-Methytetrahydrothiophen-3-one; 4,5-Dihydro-2-methyl-3(2H)-thiophenone; 4,5-Dihydro-2-methylthiophen-3(2H)-one; Dihydro-3(2H)-thiophenone, 2-methyl; Thiolan-3-one, 2-methyl; Thiophen-3(2H)-one, dihydro-2-methyl; dihydro-2-methylthiophen-3(2H)-one
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Mass spectrum (electron ionization)
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: 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 | 249131 |
Gas Chromatography
Go To: Top, 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, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1510. | Tressl, Friese, et al., 1978 | He, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 70. C; Tend: 190. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 994. | Methven L., Tsoukka M., et al., 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min |
Capillary | CP Sil 8 CB | 979. | Mahadevan and Farmer, 2006 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | DB-5 | 998. | Dreher, Rouseff, et al., 2003 | 60. m/0.25 mm/0.25 μm, He, 7. K/min; Tstart: 40. C; Tend: 275. C |
Capillary | BPX-5 | 1012. | Bredie, Mottram, et al., 2002 | 50. m/0.32 mm/0.5 μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min |
Capillary | CP Sil 8 CB | 999. | Elmore, Campo, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min; Tend: 280. C |
Capillary | BPX-5 | 996. | Ames, Guy, et al., 2001 | 50. m/0.32 mm/0.5 μm, He, 60. C @ 5. min, 4. K/min, 250. C @ 10. min |
Capillary | DB-5MS | 990. | Baek, Kim, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 3. K/min, 200. C @ 60. min |
Capillary | BP-5 | 990. | Whitfield and Mottram, 2001 | 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 60. C; Tend: 250. C |
Capillary | BP-5 | 990. | Whitfield and Mottram, 1999 | He, 60. C @ 5. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 250. C |
Capillary | DB-5 | 990. | Madruga and Mottram, 1998 | 30. m/0.32 mm/1. μm, 60. C @ 5. min, 4. K/min, 250. C @ 20. min |
Capillary | SE-30 | 947. | Misharina, Golovnya, et al., 1994 | 50. m/0.32 mm/0.25 μm, He, 8. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | OV-101 | 952. | Misharina, Golovnya, et al., 1992 | 50. m/0.31 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 951. | Zhang and Ho, 1991 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Capillary | DB-1 | 956. | Zhang and Ho, 1991, 2 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 220. C @ 10. min; Tstart: 40. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Sil 8CB-MS | 1000. | Elmore, Mottram, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: 0C(5min) => 40C/min => 40C (2min) => 4C/min => 280C |
Capillary | DB-5 | 1011. | Parker, Hassell, et al., 2000 | 50. m/0.32 mm/0.5 μm, He; Program: oC(5min) => 60C/min => 60C (5min) => 4C/min => 250C |
Capillary | BPX-5 | 1009. | Elmore, Mottram, et al., 1999 | 50. m/0.32 mm/0.5 μm, He; Program: 0C(5min) => 40C/min => 40C(2min) => 4C/min => 280C |
Capillary | SE-54 | 1017. | Hofmann and Schieberle, 1998 | 30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 50C(5min) => 6C/min => 230C(15min) |
Capillary | SE-54 | 1017. | Hofmann and Schieberle, 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min) |
Capillary | SE-54 | 1017. | Hofmann and Schieberle, 1995 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 50C (5min) => 6C/min => 230C (15min) |
Capillary | DB-5 | 989. | Mottram and Whitfield, 1995 | He; Column length: 50. m; Column diameter: 0.32 mm; Program: 0C => 60C/min => 60C (5min) => 4C/min => 250C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | ZB-Wax | 1518. | Ledauphin, Basset, et al., 2006 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
Capillary | CP-Wax 52CB | 1512. | Mahadevan and Farmer, 2006 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | CP-Wax 52CB | 1523. | Mahadevan and Farmer, 2006 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | CP-Wax 52CB | 1525. | Mahadevan and Farmer, 2006 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | ZB-Wax | 1518. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
Capillary | DB-Wax | 1506. | Dreher, Rouseff, et al., 2003 | 30. m/0.25 mm/0.5 μm, 7. K/min; Tstart: 40. C; Tend: 275. C |
Capillary | FFAP | 1561. | Ott, Fay, et al., 1997 | 30. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min |
Capillary | DB-Wax | 1551. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 1557. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 1551. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
Capillary | DB-Wax | 1551. | Ott, Fay, et al., 1997 | 60. m/0.53 mm/1. μm, He, 20. C @ 5. min, 4. K/min, 200. C @ 10. min |
Capillary | CP-WAX 57CB | 1518. | Whitfield, Mottram, et al., 1988 | He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | CP-WAX 57CB | 1520. | Whitfield, Mottram, et al., 1988 | He, 60. C @ 5. min, 4. K/min, 200. C @ 10. min; Column length: 50. m; Column diameter: 0.32 mm |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1506. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
Capillary | FFAP | 1511. | Hofmann and Schieberle, 1998 | 30. m/0.32 mm/0.25 μm; Program: 35C(2min) => 40C/min => 60C(5min) => 6C/min => 230C(15min) |
Capillary | CP-Wax 52CB | 1520. | Madruga and Mottram, 1998 | 50. m/0.32 mm/0.21 μm; Program: 0C(5min) => fast => 60C(5min) => 4C/min => 220C(20min) |
Capillary | FFAP | 1512. | Hofmann and Schieberle, 1997 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min) |
Capillary | FFAP | 1512. | Hofmann and Schieberle, 1995 | 30. m/0.32 mm/0.25 μm, He; Program: 40C (2min) => 40C/min => 60C (5min) => 6C/min => 230C (15min) |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 958. | Tai and Ho, 1998 | 60. m/0.32 mm/1.0 μm, He, 2. K/min; Tstart: 40. C; Tend: 280. C |
Capillary | DB-1 | 952. | Güntert, Bertram, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 220. C |
Capillary | DB-1 | 947. | Guntert, Brüning, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1001. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 994. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane | 996. | Xu, He, et al., 2010 | Program: 40 0C 20 0C/min -> 60 0C (5 min) 4 0C/min -> 250 0C |
Capillary | SE-30 | 949. | Vinogradov, 2004 | Program: not specified |
Capillary | Methyl Silicone | 947. | Misharina, 1995 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | AT-Wax | 1535. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
Capillary | VF-Wax MS | 1533. | Duarte, Dias, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 60. C @ 5. min, 3. K/min, 220. C @ 25. min |
Capillary | TC-Wax | 1548. | Ishikawa, Ito, et al., 2004 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 8. min, 3. K/min; Tend: 230. C |
Capillary | HP-Wax | 1565. | Sanz, Maeztu, et al., 2002 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | DB-Wax | 1538. | Aznar, López, et al., 2001 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min |
Capillary | DB-Wax | 1538. | Ferreira, Aznar, et al., 2001 | 30. m/0.32 mm/0.5 μm, H2, 40. C @ 5. min, 4. K/min, 200. C @ 60. min |
Capillary | HP-Wax | 1565. | Sanz, Ansorena, et al., 2001 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
Capillary | DB-Wax | 1542. | Wada and Shibamoto, 1997 | He, 3. K/min, 200. C @ 40. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 50. C |
Capillary | DB-Wax | 1509. | Guntert, Brüning, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1506. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1528. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | Carbowax 20M | 1524. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, 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.
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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