Cas no 599-45-1 ((-)-Neo-alpha-iron)

(-)-Neo-alpha-iron structure
(-)-Neo-alpha-iron structure
Product Name:(-)-Neo-alpha-iron
CAS No:599-45-1
MF:C14H22O
MW:206.323884487152
CID:1997075
PubChem ID:5281905
Update Time:2025-04-21

(-)-Neo-alpha-iron Chemical and Physical Properties

Names and Identifiers

    • (-)-Neo-alpha-iron
    • .ALPHA.-IRONE, TRANS-(+)-
    • DTXSID70415203
    • (+)-(2S,6S)-TRANS-.ALPHA.-IRONE
    • UNII-XP1843QRAT
    • 3-Buten-2-one, 4-((1R,5R)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-
    • alpha-Irone, trans-(+/-)-
    • 3-Buten-2-one, 4-((1S,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-
    • (+/-)-TRANS-.ALPHA.-IRONE
    • UNII-0VYC084P5B
    • alpha-Irone, trans-(+)-
    • (+)-TRANS-.ALPHA.-IRONE
    • AC1NQZ9U
    • 599-45-1
    • Q27105217
    • .ALPHA.-IRONE, TRANS-(+/-)-
    • CHEBI:62
    • DL-TRANS-.ALPHA.-IRONE
    • DL-TRANS-.ALPHA.-IRONE [MI]
    • (+)-(2S,6S)-trans-alpha-Irone
    • DL-trans-alpha-Irone
    • 0VYC084P5B
    • SCHEMBL9384604
    • C11350
    • DL-trans-alpha-Irone [MI]
    • (E)-4-[(1S,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one
    • 90242-81-2
    • XP1843QRAT
    • D-TRANS-.ALPHA.-IRONE [MI]
    • D-trans-alpha-Irone [MI]
    • (+/-)-trans-alpha-Irone
    • (+)-trans-alpha-Irone
    • SureCN9384604
    • Inchi： 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1
    • InChI Key： JZQOJFLIJNRDHK-SXDPYWSBSA-N
    • SMILES： O=C(C)/C=C/[C@H]1C(C)=CC[C@H](C)C1(C)C

Computed Properties

  • Exact Mass: 206.167065321Da
  • Monoisotopic Mass: 206.167065321Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 307
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.2
  • Topological Polar Surface Area: 17.1?2

(-)-Neo-alpha-iron Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: p-Toluenesulfonic acid ,  Hydroquinone ,  Propane, 2-methoxy- ,  Isooctane
2.1 Reagents: Sodium hydroxide Solvents: Methanol
3.1 Reagents: Boron trifluoride Solvents: Toluene
Reference
Process for the preparation of irones
, European Patent Organization, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Boron trifluoride Solvents: Toluene
Reference
Process for the preparation of irones
, European Patent Organization, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Methanol
2.1 Reagents: Boron trifluoride Solvents: Toluene
Reference
Process for the preparation of irones
, European Patent Organization, , ,

Production Method 4

Reaction Conditions
1.1 Reagents: Triethylamine ,  Sodium Solvents: Diethyl ether
2.1 Reagents: p-Toluenesulfonic acid ,  Hydroquinone ,  Propane, 2-methoxy- ,  Isooctane
3.1 Reagents: Sodium hydroxide Solvents: Methanol
4.1 Reagents: Boron trifluoride Solvents: Toluene
Reference
Process for the preparation of irones
, European Patent Organization, , ,

Production Method 5

Reaction Conditions
1.1 Reagents: Benzyltriethylammonium chloride ,  Sodium hydroxide
2.1 Reagents: Triethylamine ,  Sodium Solvents: Diethyl ether
3.1 Reagents: p-Toluenesulfonic acid ,  Hydroquinone ,  Propane, 2-methoxy- ,  Isooctane
4.1 Reagents: Sodium hydroxide Solvents: Methanol
5.1 Reagents: Boron trifluoride Solvents: Toluene
Reference
Process for the preparation of irones
, European Patent Organization, , ,

(-)-Neo-alpha-iron Raw materials

(-)-Neo-alpha-iron Preparation Products

(-)-Neo-alpha-iron Related Literature

599-45-1 ((-)-Neo-alpha-iron) Related Products

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