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Entry
CA01167                                                            

Classification
Carotenoid Name
Isophorone
IUPAC name 6-Apo-epsilon-caroten-3-one
Formula
C9H14O
Molecular Weight 
138.202 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Potent odorants (Ref.623).
  • Number of
    conjugated double bonds 
    2 including one ketone
    Number of
    conjugated multiple bonds 
    2 including one ketone
    Isomers 
    InChI
    InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
    InChIKey
    HJOVHMDZYOCNQW-UHFFFAOYSA-N
    Canonical SMILES
    CC1=CC(=O)CC(C1)(C)C
    XLogP
    1.982
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.250
    Number of heavy atoms
    10
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms

    References
  • Ref.623 : Peter Winterhalter and Russell Rouseff, ā€¯Carotenoid-Derived Aroma Compounds: An Introductionā€¯, ACS Symposium Series; American Chemical Society: Washington, DC, 2001., doi: 10.1021/bk-2002-0802.ch001.
  • CAS

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