alpha-Vinylbenzyl alcohol

Base Information

• Chemical Name: alpha-Vinylbenzyl alcohol
• CAS No.: 4393-06-0
• Molecular Formula: C9H10O
• Molecular Weight: 134.178
• Hs Code.: 2906299090
• European Community (EC) Number: 628-880-7,822-340-6
• NSC Number: 167595
• DSSTox Substance ID: DTXSID901346753
• Nikkaji Number: J101.131F
• Mol file: 4393-06-0.mol

Synonyms:1-phenylprop-2-en-1-ol;4393-06-0;alpha-Vinylbenzyl alcohol;42273-76-7;VINYLBENZYL ALCOHOL;1-Phenylallyl alcohol;Phenylvinylcarbinol;1'-Hydroxyallylbenzene;3-Phenylpropene-3-ol;vinylphenylcarbinol;2-Propen-1-ol, 1-phenyl-;Benzyl alcohol, .alpha.-vinyl-;Benzenemethanol, .alpha.-ethenyl-;vinylbenzylalcohol;1-phenyl-prop-2-en-1-ol;alpha-Phenylallyl alcohol;1-Phenyl-2-propen-1-ol;Phenylallylalkohol;Phenylprop-2-enol;vinyl benzyl alcohol;NSC 167595;alpha -Vinylbenzyl alcohol;.alpha.-Phenylallyl alcohol;.alpha.-Vinylbenzyl alcohol;SCHEMBL96576;Benzyl alcohol, alpha-vinyl-;Benzenemethanol, alpha-ethenyl-;alpha-Vinylbenzyl alcohol, 97%;SCHEMBL13341680;MHHJQVRGRPHIMR-UHFFFAOYSA-N;NSC 167595 Phenylvinylcarbinol;DTXSID901346753;MFCD00093987;NSC167595;AKOS009156663;AB10386;NSC-167595;SB84524;BEA3_000109;AS-44492;CS-0204865;FT-0602057;FT-0770636;FT-0772647;FT-0774590;EN300-304226;F8884-0046;Z1255438717

Chemical Property of alpha-Vinylbenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.0863mmHg at 25°C
• Melting Point: 48 °C
• Refractive Index: 1.5406
• Boiling Point: 215.5°C at 760 mmHg
• PKA: 13.61±0.20(Predicted)
• Flash Point: 99.6°C
• PSA: 20.23000
• Density: 1.015g/cm³
• LogP: 1.90600
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 134.073164938
• Heavy Atom Count: 10
• Complexity: 103

Purity/Quality:

99%, ^*data from raw suppliers

1-Phenylprop-2-en-1-ol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha-Vinylbenzyl alcohol

There total 130 articles about alpha-Vinylbenzyl alcohol 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: 75.0%

Phenyl vinyl ketone (768-03-6,26742-84-7) → 1-Phenyl-2-propen-1-ol (4393-06-0) + 1-phenyl-propan-1-one (93-55-0)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; dibutyltin; Dibutyldifluorotin; In tetrahydrofuran; at 20 ℃;

DOI:10.1246/bcsj.72.465

Reference yield: 41.0%

1-Phenyl-3-(trimethylsilyl)-1,2-epoxypropan (344417-37-4) → 1-Phenyl-2-propen-1-ol (4393-06-0) + 1-phenyl-propan-1-one (93-55-0)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -78 ℃;

DOI:10.1002/hc.10036

Reference yield: 30.0%

styrene oxide (96-09-3) + N-lithiomethyl-N,N',N'',N''-tetramethyldiethylenetriamine (129537-50-4) → 1-Phenyl-2-propen-1-ol (4393-06-0) + 3-hydroxy-2-phenylpropene (6006-81-1)

Guidance literature:

In pentane; Ambient temperature;

DOI:10.1039/c39950000513

upstream raw materials:

Benzoyl acetaldehyde

3-Phenylpropenol

1-Phenyl-2-propyn-1-ol

vinylmagnesium chloride

Downstream raw materials:

formic acid

MANDELIC ACID

benzoic acid

(+/-)-phthalic acid mono-(1-phenyl-allyl ester)

Refernces

The Hydrolysis of Acetals of Methylvinylcarbinol, Phenylvinylcarbinol and a-Phenylethyl Alcohol

10.1021/ja01617a041

The study investigates the preparation and hydrolysis of acetals derived from various alcohols, including methylvinylcarbinol, phenylvinylcarbinol, and (±)-α-phenylethyl alcohol. The acetals were synthesized using acetaldehyde and the respective alcohols in the presence of calcium chloride and hydrogen chloride as a catalyst. The hydrolysis of these acetals was examined to determine the reaction pathways and intermediates involved. For instance, the hydrolysis of methylvinylcarbinyl acetal yielded methylvinylcarbinol without allylic rearrangement, indicating that the normal hydrolysis path was preferred over an abnormal cleavage process. Similarly, the hydrolysis of (±)-α-phenylethyl alcohol acetal resulted in the recovery of the original alcohol with complete retention of configuration, suggesting that no carbonium ion intermediates were formed. The study also explored the hydrolysis of phenylvinylcarbinyl acetal, which produced phenylvinylcarbinol and subsequently cinnamyl alcohol through isomerization, further supporting the conclusion that the normal hydrolysis mechanism was predominant. Additionally, the study delved into the stereochemistry of rearrangement involving migration between multiply-bonded carbons, using compounds like cis- and trans-1-p-bromophenyl-1-phenyl-2-bromoethylene-1-14C and converting them to labeled 4-bromotolans, analyzing the migration percentages of different groups during the rearrangement process.

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