3-Hydroxy-5-Methoxy-6-Methyl-2-Pentyl-4H-Pyran-4-One

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Properties Simple | Detailed

Formula C12H18O4
IUPAC Name 5-hydroxy-3-methoxy-2-methyl-6-pentyl-pyran-4-one
Molecular Mass 226.269 g·mol−1
Heat of Formation -665.9 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 283.0 Å 3
Surface Area 271.93 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -0.43 ± eV
Point Group Symmetry C1
Synonyms
  • 2-amyl-3-hydroxy-5-methoxy-6-methyl-pyran-4-one
  • 4h-pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-
  • 5-hydroxy-3-methoxy-2-methyl-6-pentyl-4-pyranone
  • 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one
  • allixin
CAS Number(s)
  • 125263-70-9
InChIKey OHRPDNHRQKOLGN-UHFFFAOYSA-N
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