4-methylpentanal
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChI: InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
- IUPAC Standard InChIKey: JGEGJYXHCFUMJF-UHFFFAOYSA-N
- CAS Registry Number: 1119-16-0
- 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: Pentanal, 4-methyl-; 4-methylvaleraldehyde
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Phase change data
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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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 395. ± 2. | K | AVG | N/A | Average of 6 values; Individual data points |
Gas phase ion energetics data
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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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference |
|---|---|---|
| 9.80 | EI | Morgan, Derrick, et al., 1980 |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H4O+ | 11.40 | C4H8 | EI | Morgan, Derrick, et al., 1980 | |
| C3H6O+ | 11.00 | C3H6 | EI | Morgan, Derrick, et al., 1980 | |
| C4H8+ | 11.10 | C2H4O | EI | Morgan, Derrick, et al., 1980 | |
| C4H8O+ | 10.10 | C2H4 | EI | Morgan, Derrick, et al., 1980 | |
| C6H10+ | 10.00 | H2O | EI | Morgan, Derrick, et al., 1980 |
Gas Chromatography
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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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 714. | Misharina, Golovnya, et al., 1991 | 50. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 50. C; Tend: 250. C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1038. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
| Capillary | DB-Wax | 1039. | Umano, Nakahara, et al., 1999 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Morgan, Derrick, et al., 1980
Morgan, R.P.; Derrick, P.J.; Loudon, A.G.,
Kinetics and mechanisms of the decompositions of the molecular ions of pentanal and its monomethyl- substituted homologues in the picosecond to microsecond time interval following field ionization,
J. Chem. Soc. Perkin Trans. 2, 1980, 306. [all data]
Misharina, Golovnya, et al., 1991
Misharina, T.A.; Golovnya, R.V.; Charnomskii, V.V.,
Volatile components of boiled shrimp funchalia woodwardi and crab geryon maritae,
Zh. Anal. Khim., 1991, 46, 1421-1429. [all data]
Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.),
J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738
. [all data]
Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger,
J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i
. [all data]
Notes
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- Symbols used in this document:
AE Appearance energy Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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