Cas no 14398-36-8 (3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)-)

3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- structure
14398-36-8 structure
Product Name:3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)-
CAS No:14398-36-8
MF:C13H20O
MW:192.297304153442
CID:228131
PubChem ID:638013
Update Time:2025-04-19

3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- Chemical and Physical Properties

Names and Identifiers

    • 3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)-
    • (E)-alpha-Ionone
    • [S-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
    • (S-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
    • 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
    • (S)-α-Ionone
    • Einecs 238-362-9
    • (E)-4-[(S)-2,6,6-Trimethyl-2-cyclohexenyl]-3-butene-2-one
    • (E)-4-[(1S)-2,6,6-Trimethyl-2-cyclohexenyl]-3-butene-2-one
    • (E)-4-[(S)-2,6,6-Trimethyl-2-cyclohexen-1α-yl]-3-buten-2-one
    • (3E)-4-[(S)-2,6,6-Trimethyl-2-cyclohexen-1-yl]-3-buten-2-one
    • 3-Buten-2-one, 4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)-
    • SCHEMBL5590918
    • (E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
    • 14398-36-8
    • (-)-alpha-Ionone
    • DTXSID301317998
    • SCHEMBL5590917
    • EINECS 246-069-2
    • (s)-alpha-ionone
    • Inchi： 1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1
    • InChI Key： UZFLPKAIBPNNCA-ABZNLYFFSA-N
    • SMILES： O=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C

Computed Properties

  • Exact Mass: 192.1515
  • Monoisotopic Mass: 192.151415
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 282
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 17.1
  • XLogP3: 3

Experimental Properties

  • Density: 0.935
  • Boiling Point: 257.6°C at 760 mmHg
  • Flash Point: 111.9°C
  • Refractive Index: 1.511
  • PSA: 17.07

3-Buten-2-one,4-[(1S)-2,6,6-trimethyl-2-cyclohexen-1-yl]-, (3E)- Related Literature

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