- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
- CAS Registry Number: 123-42-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Acetonyldimethylcarbinol; Diacetone alcohol; Diketone alcohol; Tyranton; 4-Hydroxy-4-methylpentan-2-one; (CH3)2C(OH)CH2C(O)CH3; 4-Hydroxy-4-methyl-2-pentanone; 2-Methyl-2-pentanol-4-one; 4-Methyl-2-pentanon-4-ol; Pyranton A; Diacetonalcohol; Diacetonalcool; Diacetonalkohol; Diacetone-alcool; 4-Hydroxy-2-keto-4-methylpentane; 4-Hydroxy-4-methyl-pentan-2-on; 4-Idrossi-4-metil-pentan-2-one; Diacetone; 4-Hydroxy-4-methylpentanone-2; Pyranton; UN 1148; 2-Hydroxy-2-methyl-4-pentanone; 4-Methyl-4-hydroxy-2-pentanone; Pyraton; NSC 9005; 4-hydroxy-4-methyl-pentanone; 4-Methyl-4-hydroxypentan-2-one
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Gas phase ion energetics data
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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
|Proton affinity (review)||196.7||kcal/mol||N/A||Hunter and Lias, 1998||HL|
|Gas basicity||189.1||kcal/mol||N/A||Hunter and Lias, 1998||HL|
Appearance energy determinations
|Ion||AE (eV)||Other Products||Method||Reference||Comment|
|C3H6O+||9.60 ± 0.03||(CH3)2CO?||PI||Shigorin, Filyugina, et al., 1967||RDSH|
|C3H7O+||9.71||CH3COCH2?||PI||Shigorin, Filyugina, et al., 1967||RDSH|
|C5H9O2+||9.50 ± 0.07||CH3||PI||Shigorin, Filyugina, et al., 1967||RDSH|
Go To: Top, Gas phase ion energetics data, Notes
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]
Shigorin, Filyugina, et al., 1967
Shigorin, D.N.; Filyugina, A.D.; Potapov, V.K., Role of intramolecular hydrogen bonding in the ionisation and dissociation of compounds, Zh. Fiz. Khim., 1967, 41, 2336, In original 1255. [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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