Cas no 79-68-5 (4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one)

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one structure
79-68-5 structure
Product Name:4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one
CAS No:79-68-5
MF:C14H22O
MW:206.323884487152
CID:566343
PubChem ID:6433146
Update Time:2025-04-19

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one Chemical and Physical Properties

Names and Identifiers

    • 4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one
    • (3E)-4-(2,2,3-Trimethyl-6-methylenecyclohexyl)-3-buten-2-one
    • 3-Buten-2-one,4-(2,2,3-trimethyl-6-methylenecyclohexyl)-
    • 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-3-buten-2-one
    • -(E)-ionone
    • 6-Methyl- &#947
    • 1WT40UXP7H
    • 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-
    • .GAMMA.-IRONE, CIS-(+)-
    • GAMMA-IRONE
    • (+)-cis-gamma-Irone
    • 3-BUTEN-2-ONE, 4-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-, (1.ALPHA.(E),3.ALPHA.)-(+/-)-
    • 35124-16-4
    • 3-Buten-2-one, 4-((1R,3S)-2,2,3-trimethyl-6-methylenecyclohexyl)-, (3E)-rel-
    • .GAMMA.-IRONE, CIS-(+/-)-
    • UNII-IOV6OG0LC8
    • (+)-CIS-.GAMMA.-IRONE
    • 3-BUTEN-2-ONE, 4-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-, (1S-(1.ALPHA.(E),3.ALPHA.))-
    • (E)-4-[(1S,3R)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-3-en-2-one
    • (+/-)-cis-gamma-Irone
    • 117894-47-0
    • (+)-(2R,6S)-CIS-.GAMMA.-IRONE
    • gamma-Irone, cis-(+/-)-
    • IS4N6X2NA3
    • 3-Buten-2-one, 4-((1S,3R)-2,2,3-trimethyl-6-methylenecyclohexyl)-, (3E)-
    • gamma-Irone, cis-(+)-
    • EINECS 201-218-0
    • UNII-IS4N6X2NA3
    • 79-68-5
    • (+/-)-CIS-.GAMMA.-IRONE
    • UNII-1WT40UXP7H
    • 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-, (1S-(1alpha(E),3alpha))-
    • IOV6OG0LC8
    • (+)-(2R,6S)-cis-gamma-Irone
    • 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-, (1alpha(E),3alpha)-(+/-)-
    • Q22077110
    • Inchi： 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+/t11-,13+/m1/s1
    • InChI Key： MVPDTCQYNRKWJA-UZPJXDOOSA-N
    • SMILES： O=C(C)/C=C/[C@H]1C(=C)CC[C@@H](C)C1(C)C

Computed Properties

  • Exact Mass: 206.16716
  • Monoisotopic Mass: 206.167
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 297
  • 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
  • Topological Polar Surface Area: 17.1A^2
  • XLogP3: 3.5

Experimental Properties

  • Density: d415 0.939
  • Melting Point: 25°C
  • Boiling Point: bp0.06 85-88°; bp2 114-116°
  • Flash Point: 118.7oC
  • Refractive Index: nD15 1.505
  • PSA: 17.07
  • LogP: 3.76010
  • Specific Rotation: D20 +2° (methylene chloride)

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one Production Method

Production Method 1

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 2

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 3

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

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one Raw materials

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one Preparation Products

4-(2,2,3-Trimethyl-6-methylenecyclohexyl)but-3-en-2-one Related Literature

Related Categories

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