Pentanal, 3-methyl-
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChIKey: YJWJGLQYQJGEEP-UHFFFAOYSA-N
- CAS Registry Number: 15877-57-3
- 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: Valeraldehyde, 3-methyl-; 3-Ethylbutanal; 3-Methylpentanal; C2H5CH(CH3)CH2CHO; 3-methylvaleraldehyde
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Phase change data
Go To: Top, Gas phase ion energetics data, 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 395.15 | K | N/A | Levene, Rothen, et al., 1935 | Uncertainty assigned by TRC = 2. K |
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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.68 | EI | Holmes, Fingas, et al., 1981 | LLK |
9.90 | EI | Morgan, Derrick, et al., 1980 | LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H4O+ | 11.40 | C4H8 | EI | Morgan, Derrick, et al., 1980 | LLK |
C2H4O+ | 10.88 | 2-C4H8 | EI | Holmes, Terlouw, et al., 1976 | LLK |
C3H6O+ | 10.10 | C3H6 | EI | Morgan, Derrick, et al., 1980 | LLK |
C4H8+ | 11.10 | C2H4O | EI | Morgan, Derrick, et al., 1980 | LLK |
C4H8+ | 9.86 | CH3CHO | EI | Holmes, Terlouw, et al., 1976 | LLK |
C4H8O+ | 11.00 | C2H4 | EI | Morgan, Derrick, et al., 1980 | LLK |
C6H10+ | 9.90 | H2O | EI | Morgan, Derrick, et al., 1980 | LLK |
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 | 719. | 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, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax 10 | 1026. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (10 min) 2 0C/min -> 80 0C 3 0C/min -> 100 0C 4 0C/min -> 220 0C (30 min) |
Capillary | Supelcowax 10 | 1037. | Castioni and Kapetanidis, 1996 | 60. m/0.25 mm/0.25 μm, Helium; Program: not specified |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Levene, Rothen, et al., 1935
Levene, P.A.; Rothen, A.; Kuna, M.,
J. Biol. Chem., 1935, 111, 739. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
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]
Holmes, Terlouw, et al., 1976
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P.,
The thermochemistry of C2H4O+ ions,
J. Phys. Chem., 1976, 80, 2860. [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]
Castioni and Kapetanidis, 1996
Castioni, P.; Kapetanidis, I.,
Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS,
Scientia Pharmaceutica, 1996, 64, 83-91. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, References
- 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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