Cas no 79-70-9 (3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-)

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- structure
79-70-9 structure
Product Name:3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
CAS No:79-70-9
MF:C14H22O
MW:206.323884487152
CID:563410
Update Time:2025-04-19

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- Chemical and Physical Properties

Names and Identifiers

    • 3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
    • (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one
    • BETA-N-METHYLIONONE
    • &#946
    • 2-Methyl-&#946
    • 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one
    • 4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
    • 6-Methyl-&#946
    • beta-Irone
    • -ionone
    • -Ionone, 6-methyl-
    • -Irone
    • -Methylionone
    • NSC 402758
    • Inchi： 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+/t11-/m1/s1
    • InChI Key： BGKCUGPVLVNPSG-ANYFNZRUSA-N
    • SMILES： C1[C@@H](C)C(C)(C)C(/C=C/C(C)=O)=C(C)C1

Computed Properties

  • Exact Mass: 206.16716
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 15
  • XLogP3: 4.158

Experimental Properties

  • Density: d421 0.9434
  • Boiling Point: bp0.1 85-90°; bp0.7 99-104°; bp11 125°
  • Refractive Index: nD21 1.5178; nD25 1.5162
  • PSA: 17.07
  • Specific Rotation: D20 +59° (CH2Cl2)

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- Production Method

Production Method 1

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

Production Method 2

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, , ,

Production Method 3

Reaction Conditions
Reference
Synthesis of irone
Liu, Xiaogeng; et al, Xiangliao Xiangjing Huazhuangpin, 2001, (2), 5-7

Production Method 4

Reaction Conditions
1.1 Reagents: Citral Solvents: Dichloromethane ;  45 min, < -70 °C
1.2 Reagents: Sodium bicarbonate
Reference
Synthesis of irone by cyclization reaction
Hu, Tie; et al, Yingyong Huaxue, 2014, 31(11), 1297-1301

Production Method 5

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 6

Reaction Conditions
1.1 Reagents: Copper ,  Zinc Solvents: Diethyl ether ,  Dichloromethane ;  6 h, rt → 35 °C
2.1 Reagents: Citral Solvents: Dichloromethane ;  45 min, < -70 °C
2.2 Reagents: Sodium bicarbonate
Reference
Synthesis of irone by cyclization reaction
Hu, Tie; et al, Yingyong Huaxue, 2014, 31(11), 1297-1301

Production Method 7

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 8

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Acetone ;  4 h, 45 °C
1.2 Solvents: Acetic acid ;  pH 6 - 7
2.1 Reagents: Copper ,  Zinc Solvents: Diethyl ether ,  Dichloromethane ;  6 h, rt → 35 °C
3.1 Reagents: Citral Solvents: Dichloromethane ;  45 min, < -70 °C
3.2 Reagents: Sodium bicarbonate
Reference
Synthesis of irone by cyclization reaction
Hu, Tie; et al, Yingyong Huaxue, 2014, 31(11), 1297-1301

Production Method 9

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, , ,

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- Raw materials

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- Preparation Products

3-Buten-2-one,4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- Related Literature

Related Categories

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