2-Hydroxy-3-Methyl-6-[(2S,4S)-4-Methyl-3-Oxo-2-Hexanyl]-4H-Pyran-4-One

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Properties Simple | Detailed

Formula C13H19O4+
IUPAC Name 6-[(1s,3s)-1,3-dimethyl-2-oxo-pentyl]-2-hydroxy-3-methyl-pyran-4-one
Molecular Mass 239.288 g·mol−1
Heat of Formation -697.2 ± 16.7 kJ·mol−1
Dipole Moment 4.11 ± 1.08 D
Volume 305.34 Å 3
Surface Area 268.82 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxy-3-methyl-6-[(2s,4s)-4-methyl-3-oxo-hexan-2-yl]pyran-4-one
  • 2-hydroxy-6-[(1s,3s)-2-keto-1,3-dimethyl-pentyl]-3-methyl-pyran-4-one
  • 6-[(1s,3s)-1,3-dimethyl-2-oxo-pentyl]-2-hydroxy-3-methyl-pyran-4-one
  • 6-[(1s,3s)-1,3-dimethyl-2-oxopentyl]-2-hydroxy-3-methyl-4-pyranone
  • ascosalipyrone
InChIKey NPTUKFZTSPTZNB-CBAPKCEASA-N
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