alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile

Base Information Edit

Chemical Name:alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile
CAS No.:134435-51-1
Molecular Formula:C₂₂H₃₁NO
Molecular Weight:325.494
Hs Code.:
DSSTox Substance ID:DTXSID401125998
Mol file:134435-51-1.mol

Synonyms:DTXSID401125998;134435-51-1;alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile

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Chemical Property of alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile Edit

Chemical Property:

XLogP3:6.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:325.240564612
Heavy Atom Count:24
Complexity:475

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)C1=C(C=CC(=C1)C(CC=C(C)CCC=C(C)C)C#N)OC
Isomeric SMILES:CC(C)C1=C(C=CC(=C1)C(C/C=C(\C)/CCC=C(C)C)C#N)OC

Technology Process of alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile

There total 15 articles about alpha-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-4-methoxy-3-(1-methylethyl)benzeneacetonitrile 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:

: 134435-48-6
3-(1-methylethenyl)-4-methoxyphenylethyl acetate

: 134435-51-1
(E)-2-(3-Isopropyl-4-methoxy-phenyl)-5,9-dimethyl-deca-4,8-dienenitrile

Guidance literature:: Multi-step reaction with 9 steps

1: 99 percent / H₂ / Pd/C / diethyl ether / 2068.6 Torr

2: 75 percent / PCC, HOAc, Celite, molecular sieve 4A / CH₂Cl₂

4: 84 percent / KBr, m-CPBA, 18-cr-6 / CH₂Cl₂ / 0.5 h / 0 °C

5: 98 percent / Mg / tetrahydrofuran

6: 97 percent / NaBH₄ / methanol / 0.2 h / Ambient temperature

7: 98 percent / PBr₃, pyridine / benzene / 3 h / Ambient temperature

8: 80 percent / 18-cr-6 / acetonitrile / 1 h / 60 °C

9: 1.) LDA / 1.) THF, -78 deg C, 2.) THF, RT, 3 h

With pyridine; sodium tetrahydroborate; 18-crown-6 ether; 4 A molecular sieve; Celite; hydrogen; phosphorus tribromide; magnesium; acetic acid; 3-chloro-benzenecarboperoxoic acid; pyridinium chlorochromate; potassium bromide; lithium diisopropyl amide; palladium on activated charcoal; In tetrahydrofuran; methanol; diethyl ether; dichloromethane; acetonitrile; benzene;
DOI:10.1080/00397919108020799

Reference yield:

: 2944-47-0
o-isopropylanisole

: 134435-51-1
2-Geranyl-2-(3-isopropyl-4-methoxyphenyl)acetonitrile

Guidance literature:: Multi-step reaction with 6 steps

1: 84 percent / KBr, 18-crown-6, m-CPBA / CH₂Cl₂ / 0.5 h / 0 °C

2: 1) Mg / 1) THF, 2) cooling, then reflux, 5 min

3: 97 percent / NaBH₄ / methanol / 0.2 h / 0 °C

4: 98 percent / PBr₃, pyridine / benzene / 3 h

5: 80 percent / 18-crown-6 / acetonitrile / 1 h / 60 °C

6: 1) LDA / 1) THF, hexane, -78 deg C, 5 min, 2) -78 deg C -> rt, 3 h

With pyridine; sodium tetrahydroborate; 18-crown-6 ether; phosphorus tribromide; magnesium; 3-chloro-benzenecarboperoxoic acid; potassium bromide; lithium diisopropyl amide; In methanol; dichloromethane; acetonitrile; benzene;

Reference yield:

: 24591-33-1
4-bromo-2-isopropylanisole

: 134435-51-1
2-Geranyl-2-(3-isopropyl-4-methoxyphenyl)acetonitrile

Guidance literature:: Multi-step reaction with 5 steps

1: 1) Mg / 1) THF, 2) cooling, then reflux, 5 min

2: 97 percent / NaBH₄ / methanol / 0.2 h / 0 °C

3: 98 percent / PBr₃, pyridine / benzene / 3 h

4: 80 percent / 18-crown-6 / acetonitrile / 1 h / 60 °C

5: 1) LDA / 1) THF, hexane, -78 deg C, 5 min, 2) -78 deg C -> rt, 3 h

With pyridine; sodium tetrahydroborate; 18-crown-6 ether; phosphorus tribromide; magnesium; lithium diisopropyl amide; In methanol; acetonitrile; benzene;