3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-

Base Information

• Chemical Name: 3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-
• CAS No.: 89888-03-9
• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.328
• UNII: H1S72UQN7X,8F80723Z06
• Nikkaji Number: J1.397.716J,J427.508J

Synonyms:alpha-Irone, cis-;(+/-)-cis-alpha-Irone;DL-cis-alpha-Irone [MI];H1S72UQN7X;alpha-Irone, cis-(+/-)-;UNII-8F80723Z06;8F80723Z06;3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-;472-46-8;3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-;89888-03-9;(-)-cis-alpha-Irone;cis-(?)-alpha-Irone;(2S,6R)-alpha-Irone;alpha-Irone, cis-(-)-;UNII-H1S72UQN7X;.ALPHA.-IRONE, CIS-;(-)-CIS-.ALPHA.-IRONE;DL-CIS-.ALPHA.-IRONE [MI];(+/-)-CIS-.ALPHA.-IRONE;.ALPHA.-IRONE, CIS-(-)-;.ALPHA.-IRONE, CIS-(+/-)-

Chemical Property of 3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 307

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CC=C(C(C1(C)C)C=CC(=O)C)C
• Isomeric SMILES: C[C@H]1CC=C([C@H](C1(C)C)/C=C/C(=O)C)C

Technology Process of 3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel-

There total 88 articles about 3-Buten-2-one, 4-((1R,5S)-2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-, (3E)-rel- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.0%

(-)-(2S,6R,9R)-cis-α-irol (307523-12-2) → (E,2S,6R)-(-)-cis-α-irone (89888-03-9,54082-69-8)

Guidance literature:

With manganese(IV) oxide; In dichloromethane;

DOI:10.1002/1099-0690(200009)2000:17<3031::AID-EJOC3031>3.0.CO;2-7

Reference yield: 58.0%

(+)-(2S,4S,5R,6S)-4,5-dihydro-4-hydroxy-cis-α-irone → (E,2S,6R)-(-)-cis-α-irone (89888-03-9,54082-69-8) + (2S,4R,5R,6R)-4-chloro-4,5-dihydro-α-irone

Guidance literature:

With trichlorophosphate; In pyridine; at 20 ℃;

DOI:10.1002/1522-2675(20010131)84:1<69::AID-HLCA69>3.0.CO;2-U

Reference yield: 56.0%

1-((1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-2-yn-1-yl benzoate → (Z,2S,6R)-(-)-cis-α-irone (108032-56-0,54082-69-8) + (E,2S,6R)-(-)-cis-α-irone (89888-03-9,54082-69-8)

Guidance literature:

With [{Au(IPr)}2(μ-OH)][BF4]; In water; butanone; at 60 ℃; for 12h;

DOI:10.1002/chem.201404642

upstream raw materials:

pseudoirone

3,6,7-trimethyl-oct-6-en-1-yn-3-ol

5,6-dimethyl-5-hepten-2-one

(E)-3,6,7-trimethylocta-2,6-dien-1-ol

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