Benzeneethanol, 3-(1-methylethyl)-

Base Information

• Chemical Name: Benzeneethanol, 3-(1-methylethyl)-
• CAS No.: 68480-22-8
• Molecular Formula: C11H16O
• Molecular Weight: 164.247
• European Community (EC) Number: 270-899-4
• UNII: FY788PSU8J
• DSSTox Substance ID: DTXSID2071572
• Nikkaji Number: J326.647H
• Wikidata: Q81999260
• Mol file: 68480-22-8.mol

Synonyms:68480-22-8;m-Isopropylphenethyl alcohol;Benzeneethanol, 3-(1-methylethyl)-;3-iso-Propylphenethyl alcohol;2-[3-(propan-2-yl)phenyl]ethan-1-ol;FY788PSU8J;3-(1-Methylethyl)benzeneethanol;EINECS 270-899-4;2-(3-(PROPAN-2-YL)PHENYL)ETHAN-1-OL;3-isopropyl-phenethyl alcohol;2-(3-propan-2-ylphenyl)ethanol;UNII-FY788PSU8J;SCHEMBL1241139;DTXSID2071572;2-(3-Isopropylphenyl)ethan-1-ol;AKOS006310345;CS-0273858;EN300-1636082

Chemical Property of Benzeneethanol, 3-(1-methylethyl)-

Chemical Property:

• Vapor Pressure: 0.046mmHg at 25°C
• Boiling Point: 226.6°Cat760mmHg
• PKA: 14.88±0.10(Predicted)
• Flash Point: 105.7°C
• PSA: 20.23000
• Density: 0.967g/cm³
• LogP: 2.34480
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 120

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=CC(=C1)CCO

Technology Process of Benzeneethanol, 3-(1-methylethyl)-

There total 4 articles about Benzeneethanol, 3-(1-methylethyl)- 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:

2-(3-isopropylphenyl)acetic acid (81049-21-0) → 3-isopropyl-phenethyl alcohol (68480-22-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 1h; Heating;

DOI:10.1248/cpb.39.202

Reference yield:

ethyl 2-(3-isopropylphenyl)acetate (69574-21-6) → 3-isopropyl-phenethyl alcohol (68480-22-8)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1016/S0040-4020(01)99353-6

Reference yield:

<3-Isopropyl-cyclohexa-2,5-dien-yl>-essigsaeure-aethylester (108247-03-6) → 3-isopropyl-phenethyl alcohol (68480-22-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur / 240 - 260 °C

2: LiAlH₄

With lithium aluminium tetrahydride; sulfur;

DOI:10.1016/S0040-4020(01)99353-6

upstream raw materials:

ethyl 2-(3-isopropylphenyl)acetate

2-(3-isopropylphenyl)acetic acid

oxirane

<3-Isopropyl-cyclohexa-2,5-dien-yl>-essigsaeure-aethylester

Downstream raw materials:

(4R,5R)-7-(3-Isopropylphenyl)-5-nitromethyl-4,1-heptanecarbolactone

(4R,5S)-7-(3-Isopropylphenyl)-5-nitromethyl-4,1-heptanecarbolactone

Methyl (1R,2R)-2-<2-(3-Isopropylphenyl)ethyl>-1-methyl-3-oxo-1-cyclohexanecarboxylate

Methyl (1R,2S)-2-<2-(3-Isopropylphenyl)ethyl>-1-methyl-3-oxo-1-cyclohexanecarboxylate

Refernces