3-Heptanone, 5-methyl-
- Formula: C8H16O
- Molecular weight: 128.2120
- IUPAC Standard InChI: InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
- IUPAC Standard InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-N
- CAS Registry Number: 541-85-5
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Ethyl 2-methylbutyl ketone; 3-Methyl-5-heptanone; 5-Methyl-3-heptanone; 5-Methylheptanone-(3); 5-Methylheptan-3-one; Ethyl sec-amyl ketone
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Phase change data
Go To: Top, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 432.7 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
| Tboil | 431. | K | N/A | Brokaw and Brode, 1948 | Uncertainty assigned by TRC = 2. K; TRC |
| Tboil | 435. | K | N/A | Nazarov, 1940 | Uncertainty assigned by TRC = 3. K; TRC |
| Tboil | 431. | K | N/A | Powell and Secoy, 1931 | Uncertainty assigned by TRC = 3. K; TRC |
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 | CONTINENTAL OIL CO., PONCA CITY, OKLA, USA |
| NIST MS number | 35101 |
Gas Chromatography
Go To: Top, Phase change data, 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, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | HP-1 | 110. | 926. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 50. | 922. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 70. | 923. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
| Capillary | HP-1 | 90. | 924. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | HP-Innowax | 110. | 1219.5 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
| Capillary | HP-Innowax | 90. | 1213.0 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 943. | Flach A., Dondon R.C., et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 50. C; Tend: 290. C |
| Capillary | DB-5 | 939. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 962. | García, Alvarez, et al., 2002 | 50. m/0.2 mm/0.33 μm, He; Program: 50C(2min) => 5C/min => 150C => 10C/min => 250C(30min) |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-1 | 60. | 922. | Amboni, Junkes, et al., 2002 |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 931. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 240. C |
| Capillary | DB-5 | 944. | Bos, Woerdenbag, et al., 2007 | 30. m/0.26 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-5 | 944. | Elfami, Bos, et al., 2007 | 30. m/0.26 mm/0.25 μm, Helium, 3. K/min; Tstart: 60. C; Tend: 290. C |
| Capillary | DB-5 | 944. | Elfami, Komar, et al., 2006 | 30. m/0.26 mm/0.25 μm, Helium, 3. K/min; Tstart: 60. C; Tend: 290. C |
| Capillary | DB-5 | 944. | Morteza-Semnani, Akbarzadeh, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | DB-5 | 952. | Chaverri and Cicció, 2005 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 240. C |
| Capillary | DB-1 | 960. | Palá-Paúl, Pérez-Alonso, et al., 2005 | 50. m/0.25 mm/0.25 μm, N2, 4. K/min; Tstart: 95. C; Tend: 240. C |
| Capillary | DB-5 | 954. | Ruberto, Biondi, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 60. C; Tend: 300. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-1 | 922. | Junkes, Amboni, et al., 2004 | Program: not specified |
| Capillary | Polydimethyl siloxane | 922. | Junkes, Castanho, et al., 2003 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax | 1266. | Kaya, Baser, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min; Tend: 220. C |
| Capillary | HP-Innowax FSC | 1266. | Baser, Kirimer, et al., 1997 | He, 60. C @ 10. min, 4. K/min, 240. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Innowax FSC | 1265. | Baser, Demirci, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 4 0C/min -> 220 0C (10 min) 1 0C/min -> 240 0C |
| Capillary | Innowax FSC | 1265. | Baser, Özek, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
| Capillary | HP-Innowax FSC | 1265. | Demirci, Baser, 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 | 1266. | Baser, Demirci, et al., 2002 | 60. m/0.25 mm/0.25 μm, He; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
| Capillary | HP-Innowax | 1267. | Tabanca, Kirimer, et al., 2001 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 149.25 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
References
Go To: Top, Phase change data, 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]
Brokaw and Brode, 1948
Brokaw, G.Y.; Brode, W.R.,
Asymmetric induction and racemization in compounds containing the optically active 2-methylbutyl (active amyl) radical,
J. Org. Chem., 1948, 13, 194. [all data]
Nazarov, 1940
Nazarov, I.N.,
Izv. Akad. Nauk SSSR, 1940, 1940, 545. [all data]
Powell and Secoy, 1931
Powell, S.G.; Secoy, C.H.,
The Constitution of Homimesityl Oxide,
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Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M.,
Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography,
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Flach A., Dondon R.C., et al., 2004
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The chemistry of pollination in selected Brazilian maxillariinae orchids: Floral rewards and fragrance,
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Rostad and Pereira, 1986
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Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
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García, Alvarez, et al., 2002
García, D.; Alvarez, A.; Tornos, P.; Fernandez, A.; Sáenz, T.,
Gas chromatographic-mass spectrometry study of the essential oils of Pimenta racemosa var. terebinthina and P. racemosa var. grisea,
Z. Naturforsch., 2002, 57c, 449-451. [all data]
Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F.,
Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method,
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Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Zhakovskaya, Z.A.; Khoroshko, L.O.,
Gas chromatographic identification of chlorination products of aliphatic ketones,
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Bos, Woerdenbag, et al., 2007
Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami,
Essential oil constituents of Piper cubeba L. fils. from Indonesia,
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Elfami, Bos, et al., 2007
Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J.,
Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60. [all data]
Elfami, Komar, et al., 2006
Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J.,
Essential oil constituents of Piper cubeba from Indonesia, 2006, retrieved from http://dissertations.ub.rug.nl/FILES/facultiew/science/2006/elfahmi/05c5.pdf. [all data]
Morteza-Semnani, Akbarzadeh, et al., 2006
Morteza-Semnani, K.; Akbarzadeh, M.; Changizi, S.,
Essential oils composition of Stachys byzantina, S. inflata, S. lavandulifolia and S. laxa from Iran,
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Chaverri and Cicció, 2005
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Essential oil of trees of the genus Ocotea (Lauraceae) in Costa Rica. I. Ocotea brenesii,
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Palá-Paúl, Pérez-Alonso, et al., 2005
Palá-Paúl, J.; Pérez-Alonso, M.; Velasco-Negueruela, A.; Vadaré, J.; Villa, A.M.; Sanz, J.; Brophy, J.J.,
Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain,
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Ruberto, Biondi, et al., 2002
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Junkes, Amboni, et al., 2004
Junkes, B.S.; Amboni, R.D.M.C.; Yunes, R.A.; Heinzen, V.E.F.,
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity,
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Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
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Kaya, Baser, et al., 1999
Kaya, A.; Baser, K.H.C.; Demirci, B.; Koca, F.,
The essential oil of Acinos alpinus (L.) Moench growing in Turkey,
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Baser, Kirimer, et al., 1997
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Composition of the essential oil of Micromeria dolichodontha P. H. Davis,
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Notes
Go To: Top, Phase change data, 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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