Butanal, 3-methyl-
- Formula: C5H10O
- Molecular weight: 86.1323
- IUPAC Standard InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N
- CAS Registry Number: 590-86-3
- 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: Isovaleraldehyde; β-Methylbutanal; Isopentanal; Isovaleral; Isovaleric aldehyde; Isovalerylaldehyde; 3-Methylbutan-1-al; 3-Methylbutanal; 3-Methylbutyraldehyde; iso-C4H9CHO; Butyraldehyde, 3-methyl-; Isoamylaldehyde; Isopentaldehyde; 1-Butanal, 3-methyl-; 2-Methylbutanal-4; 3-Methyl-1-butanal; NSC 404119
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Van Den Dool and Kratz RI, non-polar column, temperature ramp
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | HP-5MS | HP-5MS | DB-5MS | DB-5 |
Column length (m) | 60. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 1. | 0.5 | 0.5 | 0.25 | 1. |
Tstart (C) | 40. | 35. | 35. | 35. | 40. |
Tend (C) | 230. | 225. | 225. | 225. | 260. |
Heat rate (K/min) | 3. | 4. | 4. | 10. | 4. |
Initial hold (min) | 2. | 5. | 5. | 5. | 2. |
Final hold (min) | 10. | 30. | 30. | 25. | 10. |
I | 650. | 649. | 649. | 655. | 655. |
Reference | Engel and Ratel, 2007 | Jarunrattanasri, Theerakulkait, et al., 2007 | Jarunrattanasri, Theerakulkait, et al., 2007 | Lozano P.R., Drake M., et al., 2007 | Methven L., Tsoukka M., et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | Mega 5MS | SPB-5 | CP Sil 8 CB |
Column length (m) | 30. | 30. | 60. | 60. | 50. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 0.25 | 1. | |
Tstart (C) | 40. | 50. | 60. | 40. | 60. |
Tend (C) | 240. | 290. | 240. | 230. | 220. |
Heat rate (K/min) | 6. | 10. | 3. | 3. | 4. |
Initial hold (min) | 2. | 1. | 5. | 5. | |
Final hold (min) | 10. | 10. | 5. | 30. | |
I | 652. | 664. | 630. | 650. | 686. |
Reference | Steinhaus and Schieberle, 2007 | Bylaite and Meyer, 2006 | Condurso, Verzera, et al., 2006 | Deport, Ratel, et al., 2006 | Mahadevan and Farmer, 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | CP-Sil 8CB-MS | 5 % Phenyl methyl siloxane | HP-5 | HP-5 |
Column length (m) | 30. | 0. | 30. | 50. | 25. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 1.05 | 1. |
Tstart (C) | 50. | 40. | 40. | 35. | 40. |
Tend (C) | 220. | 280. | 250. | 220. | 280. |
Heat rate (K/min) | 3. | 4. | 7. | 8. | 5. |
Initial hold (min) | 2. | 10. | 15. | ||
Final hold (min) | 20. | 5. | 5. | 5. | 5. |
I | 622. | 649. | 662. | 657. | 669. |
Reference | Xian Q., Chen H., et al., 2006 | Elmore, Cooper, et al., 2005 | Estevez, Ventanas, et al., 2005 | Insausti, Goñi, et al., 2005 | Solina, Baumgartner, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5 | DB-5MS | CP-Sil 8CB-MS | SPB-5 |
Column length (m) | 25. | 25. | 30. | 60. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.2 | 0.2 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 40. | 60. |
Tend (C) | 280. | 280. | 200. | 280. | 250. |
Heat rate (K/min) | 5. | 5. | 10. | 4. | 4. |
Initial hold (min) | 3. | 2. | 2. | ||
Final hold (min) | 5. | 5. | 20. | 5. | 20. |
I | 669. | 669. | 686. | 654. | 650. |
Reference | Solina, Baumgartner, et al., 2005 | Solina, Baumgartner, et al., 2005 | Whetstine, Cadwallader, et al., 2005 | Hierro, de la Hoz, et al., 2004 | Píno, Marbot, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | SPB-5 | HP-5 | CP-Sil 8CB-MS | HP-1 |
Column length (m) | 30. | 30. | 30. | 60. | 50. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.1 | 0.25 | 0.33 |
Tstart (C) | 60. | 60. | -30. | 40. | 60. |
Tend (C) | 250. | 250. | 250. | 280. | 250. |
Heat rate (K/min) | 4. | 4. | 10. | 4. | 2. |
Initial hold (min) | 2. | 2. | 1. | 2. | 5. |
Final hold (min) | 20. | 20. | 5. | 5. | 20. |
I | 650. | 650. | 648. | 666. | 628. |
Reference | Pino, Marbot, et al., 2004 | Pino, Marbot, et al., 2004, 2 | Siegmund and Murkovic, 2004 | Bruna, Hierro, et al., 2003 | Cavalli, Fernandez, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | CP Sil 5 CB | BPX-5 | DB-5 | CP Sil 8 CB |
Column length (m) | 30. | 60. | 50. | 30. | 60. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 1. | 0.25 |
Tstart (C) | 35. | 60. | 60. | 50. | 40. |
Tend (C) | 250. | 280. | 250. | 200. | 250. |
Heat rate (K/min) | 4. | 3. | 4. | 2.5 | 4. |
Initial hold (min) | 2. | 10. | 5. | 8. | |
Final hold (min) | 4. | 60. | 20. | 10. | |
I | 655. | 629. | 663. | 658. | 667. |
Reference | Peterson and Reineccius, 2003 | Pino, Almora, et al., 2003 | Bredie, Mottram, et al., 2002 | Dallüge, van Stee, et al., 2002 | Duckham, Dodson, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 8 CB | DB-5 | CP Sil 8 CB | CP Sil 5 CB | CP Sil 5 CB |
Column length (m) | 60. | 30. | 60. | 25. | 30. |
Carrier gas | He | He | N2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 35. | 40. | 60. | 60. |
Tend (C) | 250. | 200. | 250. | 280. | 280. |
Heat rate (K/min) | 4. | 10. | 4. | 4. | 2. |
Initial hold (min) | 8. | 5. | 8. | 6. | 10. |
Final hold (min) | 10. | 30. | 10. | 40. | |
I | 671. | 624. | 663. | 625. | 617. |
Reference | Duckham, Dodson, et al., 2002 | Karagül-Yüceer, Cadwallader, et al., 2002 | Oruna-Concha, Ames, et al., 2002 | Pino, Marbot, et al., 2002 | Pino, Marbot, et al., 2002, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | DB-5 | DB-5 | DB-5 | DB-5 |
Column length (m) | 50. | 30. | 30. | 15. | 15. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.4 | 0.25 | 0.25 | 0.5 | 0.5 |
Tstart (C) | 60. | 40. | 40. | 30. | 30. |
Tend (C) | 280. | 220. | 220. | 225. | 225. |
Heat rate (K/min) | 3. | 10. | 10. | 10. | 10. |
Initial hold (min) | 10. | 5. | 5. | 2. | 2. |
Final hold (min) | 60. | 30. | 30. | 20. | 20. |
I | 617. | 652. | 651. | 667. | 642. |
Reference | Pino, Marbot, et al., 2002, 3 | Wu and Cadwallader, 2002 | Wu and Cadwallader, 2002 | Zhou, Wintersteen, et al., 2002 | Zhou, Wintersteen, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP-Sil 8CB-MS | DB-1 | SPB-1 | DB-5MS | CP Sil 5 CB |
Column length (m) | 60. | 60. | 30. | 60. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 4. | 0.25 | 0.4 |
Tstart (C) | 40. | 40. | 45. | 40. | 60. |
Tend (C) | 280. | 220. | 240. | 200. | 280. |
Heat rate (K/min) | 4. | 2. | 5. | 2. | 3. |
Initial hold (min) | 2. | 5. | 13. | 5. | 10. |
Final hold (min) | 5. | 30. | 60. | ||
I | 666. | 630. | 638. | 651. | 629. |
Reference | Bruna, Hierro, et al., 2001 | Kim, 2001 | Larráyoz, Addis, et al., 2001 | Lee, Suriyaphan, et al., 2001 | Pino and Marbot, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | DB-5 | SE-54 | CP Sil 8 CB | BPX-5 |
Column length (m) | 50. | 30. | 25. | 60. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.053 | 0.31 | 0.25 | 0.32 |
Phase thickness (μm) | 0.4 | 1.5 | 0.25 | 0.50 | |
Tstart (C) | 60. | 0. | 35. | 40. | 40. |
Tend (C) | 280. | 230. | 230. | 280. | 280. |
Heat rate (K/min) | 3. | 6. | 4. | 4. | 4. |
Initial hold (min) | 10. | 3. | 2. | ||
Final hold (min) | 60. | 10. | |||
I | 617. | 654. | 649.75 | 656. | 670. |
Reference | Pino, Marbot, et al., 2001 | Rychlik and Bosset, 2001 | Yin, Xiu, et al., 2001 | Elmore, Mottram, et al., 2000 | Aaslyng, Elmore, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | SPB-5 | SE-54 | SE-54 | DB-1 |
Column length (m) | 30. | 60. | 25. | 25. | 30. |
Carrier gas | He | H2 | H2 | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.31 | 0.31 | 0.32 |
Phase thickness (μm) | 0.25 | 1. | 5. | ||
Tstart (C) | 40. | 40. | 35. | 35. | 35. |
Tend (C) | 200. | 200. | 250. | 250. | 270. |
Heat rate (K/min) | 6. | 3. | 4. | 4. | 10. |
Initial hold (min) | 5. | 5. | 3. | 3. | 1. |
Final hold (min) | 30. | 2. | |||
I | 638. | 651. | 645. | 661. | 639. |
Reference | Cha and Cadwallader, 1998 | Verdier-Metz., Coulon, et al., 1998 | Li, Wang, et al., 1998 | Li, Wang, et al., 1998 | Bartelt, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | DB-1 | DB-1 |
Column length (m) | 60. | 60. | 60. | 25. | 25. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.248 | 0.248 | 0.248 | 0.2 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.11 | 0.11 |
Tstart (C) | 50. | 50. | 50. | 50. | 50. |
Tend (C) | 250. | 250. | 250. | 250. | 250. |
Heat rate (K/min) | 5. | 5. | 5. | 5. | 5. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 631. | 631. | 632. | 631. | 633. |
Reference | Lee, DeMilo, et al., 1997 | Lee, DeMilo, et al., 1997 | Lee, DeMilo, et al., 1997 | Warthen, Lee, et al., 1997 | Warthen, Lee, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | DB-1 | DB-1 | DB-1 | HP-101 |
Column length (m) | 30. | 30. | 30. | 60. | 50. |
Carrier gas | He | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.248 | 0.248 | 0.248 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 50. | 50. | 50. | 35. | 70. |
Tend (C) | 250. | 250. | 250. | 280. | 200. |
Heat rate (K/min) | 5. | 5. | 5. | 2. | 3. |
Initial hold (min) | 5. | 5. | 5. | 10. | |
Final hold (min) | 10. | ||||
I | 627. | 628. | 629. | 629. | 641. |
Reference | DeMilo, Lee, et al., 1996 | DeMilo, Lee, et al., 1996 | DeMilo, Lee, et al., 1996 | Specht and Baltes, 1994 | Chung, Eiserich, et al., 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | HP-1 | OV-1 |
Column length (m) | 50. | 183. |
Carrier gas | N2 | |
Substrate | ||
Column diameter (mm) | 0.32 | |
Phase thickness (μm) | 1.5 | |
Tstart (C) | 40. | 0. |
Tend (C) | 220. | 230. |
Heat rate (K/min) | 2. | 1. |
Initial hold (min) | ||
Final hold (min) | 30. | |
I | 632. | 633. |
Reference | Zhang, Dorjpalam, et al., 1992 | Schreyen, Dirinck, et al., 1976 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Engel and Ratel, 2007
Engel, E.; Ratel, J.,
Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication,
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Jarunrattanasri, Theerakulkait, et al., 2007
Jarunrattanasri, A.; Theerakulkait, C.; Cadwallader, K.R.,
Aroma Components of Acid-Hydrolyzed Vegetable Protein Made by Partial Hydrolysis of Rice Bran Protein,
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Lozano P.R., Drake M., et al., 2007
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Instrumental and sensory characterization of heat-induced odorants in aseptically packaged soy milk,
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Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S.,
Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar),
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Characterization of the key aroma compounds in soy sauce using approaches of molecular sensory science,
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Bylaite and Meyer, 2006
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The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry,
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Deport, Ratel, et al., 2006
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Comprehensive combinatory standard correction: A calibration method for handling instrumental drifts of gas chromatography-mass spectrometry systems,
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Key Odor Impact Compounds in Three Yeast Extract Pastes,
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Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L.,
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Estevez, Ventanas, et al., 2005
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Solina, Baumgartner, et al., 2005
Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B.,
Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein,
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Whetstine, Cadwallader, et al., 2005
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Hierro, de la Hoz, et al., 2004
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Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species,
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Píno, Marbot, et al., 2004
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Pino, Marbot, et al., 2004
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Pino, Marbot, et al., 2004, 2
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
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Siegmund and Murkovic, 2004
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Peterson and Reineccius, 2003
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Characterization of the volatile compounds that constitute fresh sweet cream butter aroma,
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Pino, Almora, et al., 2003
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Wu and Cadwallader, 2002
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Identification and quantification of aroma-active components that contribute to the distinct malty flavor of buckwheat honey,
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Kim, 2001
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Pino and Marbot, 2001
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Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
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Pino, Marbot, et al., 2001
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. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References
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