(1S)-1-phenylpropane-1,3-diol

Base Information

• Chemical Name: (1S)-1-phenylpropane-1,3-diol
• CAS No.: 96854-34-1
• Molecular Formula: C9H12 O2
• Molecular Weight: 152.193
• Hs Code.: 29062900
• DSSTox Substance ID: DTXSID00426201
• Nikkaji Number: J491.519D
• Wikidata: Q82239165
• Mol file: 96854-34-1.mol

Synonyms:96854-34-1;(1S)-1-phenylpropane-1,3-diol;(S)-1-PHENYL-1,3-PROPANEDIOL;(S)-1-phenylpropane-1,3-diol;1,3-Propanediol, 1-phenyl-, (1S)-;(1S)-phenyl-1,3-propanediol;SCHEMBL1464020;(S)-1-Phenyl-1,2-propanediol;DTXSID00426201;RRVFYOSEKOTFOG-VIFPVBQESA-N;(S)-1-phenyl-propane-1,3-diol;MFCD00221510;AKOS024348815;[S,(?)]-1-Phenyl-1,3-propanediol;1,3-Propanediol,1-phenyl-, (1S)-;J-640401;J-800406;(S)-(-)-1-Phenyl-1,3-propanediol, puriss., >=99.0% (sum of enantiomers, GC)

Chemical Property of (1S)-1-phenylpropane-1,3-diol

Chemical Property:

• Appearance/Colour: white crystalline powder and chunks
• Vapor Pressure: 0.000255mmHg at 25°C
• Melting Point: 61-64 °C
• Refractive Index: 1.4910 (estimate)
• Boiling Point: 310.6 °C at 760 mmHg
• Flash Point: 153.9 °C
• PSA: 40.46000
• Density: 1.131 g/cm³
• LogP: 1.10240
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 152.083729621
• Heavy Atom Count: 11
• Complexity: 97.7

Purity/Quality:

98%Min ^*data from raw suppliers

(S)-1-PHENYL-1,3-PROPANEDIOL 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (1S)-1-phenylpropane-1,3-diol

There total 50 articles about (1S)-1-phenylpropane-1,3-diol 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: 99.0%

3-hydroxy-1-phenylpropan-1-one (5650-41-9) → (S)-3-phenyl-1,3-propanediol (96854-34-1)

Guidance literature:

With potassium formate; Cp*IrCl[(S,S)-MsDPEN]; In water; at 50 ℃; for 24h; Product distribution / selectivity;

Reference yield: 90.0%

ethyl (3R)-3-hydroxy-3-phenylpropionate (33401-74-0) → (S)-3-phenyl-1,3-propanediol (96854-34-1)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 0.75h;

DOI:10.1016/S0957-4166(02)00537-2

Reference yield: 83.0%

3-phenyl-(2R,3R)-oxiran-2-ylmethanol (98819-68-2) → (S)-3-phenyl-1,3-propanediol (96854-34-1)

Guidance literature:

With sodium bis(2-methoxyethoxy)aluminium dihydride; In 1,2-dimethoxyethane; 0 deg C, 0.5 h, RT, 4.5 h;

DOI:10.1016/S0040-4020(01)88039-X

upstream raw materials:

(S)-1-Phenyl-3-buten-1-ol

(S)-3-hydroxy-3-phenylpropanoic acid

methyl (S)-3-hydroxy-3-phenylpropionate

ethyl (3R)-3-hydroxy-3-phenylpropionate

Downstream raw materials:

2,2-Dimethyl-propionic acid (S)-3-hydroxy-3-phenyl-propyl ester

(S)-1-phenylpropane-1,3-diyl diacetate

(1S) 3-phenyl-3-hydroxypropyl methanesulfonate

(R)-1-Cyclohexyl-propane-1,3-diol