3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate

Base Information

• Chemical Name: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate
• CAS No.: 52210-18-1
• Deprecated CAS: 94224-42-7
• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.39
• European Community (EC) Number: 257-738-3
• DSSTox Substance ID: DTXSID60885991
• Mol file: 52210-18-1.mol

Synonyms:alpha-Ionyl acetate;3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate;EINECS 257-738-3;BRN 3134520;52210-18-1;AI3-36072;4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate;3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)propen-1-yl acetate;4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol acetate;3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate;3-06-00-00402 (Beilstein Handbook Reference);DTXSID60885991;3 - (2,6,6 - trimethyl - 2 - cyclohexen - 1 - yl)propen - 1 - yl acetate;LS-47255

Chemical Property of 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate

Chemical Property:

• Vapor Pressure: 0.00388mmHg at 25°C
• Refractive Index: 1.4700 (estimate)
• Boiling Point: 292.7°Cat760mmHg
• Flash Point: 92.4°C
• PSA: 26.30000
• Density: 0.963g/cm³
• LogP: 3.87670
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 236.177630004
• Heavy Atom Count: 17
• Complexity: 337

Purity/Quality:

98%min ^*data from raw suppliers

ALPHA-IONYL ACETATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCCC(C1C=CC(C)OC(=O)C)(C)C

Technology Process of 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate

There total 13 articles about 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate 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: 100.0%

alpha-ionol (25312-34-9) + acetic anhydride (108-24-7) → (2E)-1-methyl-3-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-propenyl acetate (783324-41-4,52210-18-1)

Guidance literature:

With iodine; for 0.5h; Ambient temperature;

DOI:10.1039/a605061a

Reference yield: 44.0%

vinyl acetate (108-05-4,9003-20-7) + alpha-ionol (25312-34-9) → Acetic acid (E)-(R)-1-methyl-3-(2,6,6-trimethyl-cyclohex-2-enyl)-allyl ester (52210-18-1)

Guidance literature:

With Lipase PS; In various solvent(s); for 72h; Ambient temperature;

DOI:10.1039/a806943c

Reference yield: 42.0%

vinyl acetate (108-05-4,9003-20-7) + (E)-(R)-4-((S)-2,6,6-Trimethyl-cyclohex-2-enyl)-but-3-en-2-ol → Acetic acid (E)-(R)-1-methyl-3-((S)-2,6,6-trimethyl-cyclohex-2-enyl)-allyl ester (220972-19-0,52210-18-1)

Guidance literature:

With Lipase PS; In various solvent(s); for 72h; Ambient temperature;

DOI:10.1039/a806943c

upstream raw materials:

alpha-ionol

acetic anhydride

acetyl chloride

(+)-(R)-α-Ionon

Downstream raw materials:

9-hydroxymegastigma-4,7-dien-3-one

Refernces

• 1、 Brenna, Elisabetta,Fuganti, Claudio,Serra, Stefano. "Synthesis and olfactory evaluation of the enantiomerically enriched forms of 7,11-epoxymegastigma-5(6)-en-9-one and 7,11-epoxymegastigma-5(6)-en-9-ols isomers, identified in Passiflora edulis". . p. 1699 - 1704. Retrieved 2007/10/03.
• 2、 Borah, Ruli,Deka, Nabajyoti,Sarma, Jadab C.. "Iodine as an Acetyl Transfer Catalyst". . p. 110 - 111. Retrieved 2007/10/03.