3-Pentanone, 2,2,4,4-tetramethyl-
- Formula: C9H18O
- Molecular weight: 142.2386
- IUPAC Standard InChIKey: UIQGEWJEWJMQSL-UHFFFAOYSA-N
- CAS Registry Number: 815-24-7
- 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: Di-tert-butyl ketone; Hexamethylacetone; Pivalone; 2,2,4,4-Tetramethyl-3-pentanone; (t-C4H9)2CO; 2,2,4,4-Tetramethyl-pentan-3-one
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Condensed phase thermochemistry data
Go To: Top, Mass spectrum (electron ionization), UV/Visible spectrum, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -391.2 ± 1.2 | kJ/mol | Ccr | Seller, 1970 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -5722.9 ± 1.1 | kJ/mol | Ccr | Seller, 1970 | Corresponding ΔfHºliquid = -391.15 kJ/mol (simple calculation by NIST; no Washburn corrections) |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, UV/Visible spectrum, 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 | Chemical Concepts |
NIST MS number | 156453 |
UV/Visible spectrum
Go To: Top, Condensed phase thermochemistry data, 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.
Spectrum
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Additional Data
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Source | Hayes, 1966 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 19936 |
Instrument | Hilger Uvispek |
Boiling point | 152 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, 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 | OV-1 | 333. | 900. | Hu, Lu, et al., 2006 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 916.7 | Xu, van Stee, et al., 2003 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 930. | Splivallo, Bossi, et al., 2007 | He; Program: 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) |
Capillary | Methyl Silicone | 900. | Estrada and Gutierrez, 1999 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 955. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Seller, 1970
Seller, P.,
Enthalpies of formation of some aliphatic branched ketones,
J. Chem. Thermodyn., 1970, 2, 211-219. [all data]
Hayes, 1966
Hayes, W.P.,
UV atlas of organic compounds, 1966, 1, B1/2. [all data]
Hu, Lu, et al., 2006
Hu, X.-F.; Lu, C.-H.; Yin, C.-S.,
Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices,
Chinese Journal of Chemical Physics, 2006, 19, 3, 243-247, https://doi.org/10.1360/cjcp2006.19(3).243.5
. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Splivallo, Bossi, et al., 2007
Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P.,
Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction,
Phytochemistry, 2007, 68, 20, 2584-2598, https://doi.org/10.1016/j.phytochem.2007.03.030
. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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