Methyl mandelate

Base Information

Chemical Name:Methyl mandelate
CAS No.:4358-87-6
Deprecated CAS:771-90-4
Molecular Formula:C9H10O3
Molecular Weight:166.177
Hs Code.:29181980
European Community (EC) Number:224-434-7,212-240-5
NSC Number:6539
DSSTox Substance ID:DTXSID30871907
Nikkaji Number:J60.936F
Wikidata:Q72492488
ChEMBL ID:CHEMBL3039009
Mol file:4358-87-6.mol

Synonyms:methyl mandelate;methyl mandelic acid

Suppliers and Price of Methyl mandelate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
Methyl DL-Mandelate
25g
$ 110.00

TRC
Methyl DL-Mandelate
1g
$ 45.00

TCI Chemical
Methyl DL-Mandelate >98.0%(GC)
500g
$ 253.00

TCI Chemical
Methyl DL-Mandelate >98.0%(GC)
25g
$ 31.00

Sigma-Aldrich
Methyl DL-mandelate 97%
25g
$ 45.00

Medical Isotopes, Inc.
Methyl DL-Mandelate
1 g
$ 345.00

Matrix Scientific
Methyl mandelate
100g
$ 334.00

Matrix Scientific
Methyl mandelate
25g
$ 100.00

Frontier Specialty Chemicals
Methyl DL-Mandelate 97%
25g
$ 49.00

Frontier Specialty Chemicals
Methyl DL-Mandelate 97%
100g
$ 160.00

Total 78 raw suppliers

Chemical Property of Methyl mandelate

Chemical Property:

Appearance/Colour:white to slightly yellow crystals, crystalline
Vapor Pressure:0.00715mmHg at 25°C
Melting Point:54-56 °C(lit.)
Refractive Index:1.535
Boiling Point:258.1 °C at 760 mmHg
PKA:12.19±0.20(Predicted)
Flash Point:113.1 °C
PSA：46.53000
Density:1.183 g/cm³
LogP:0.89300
Storage Temp.:-20°C
Solubility.:methanol: 0.1 g/mL, clear
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:166.062994177
Heavy Atom Count:12
Complexity:150

Purity/Quality:

99% ^*data from raw suppliers

Methyl DL-Mandelate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:
Safety Statements: 22-24/25

MSDS Files:

Useful:

Canonical SMILES:COC(=O)C(C1=CC=CC=C1)O
Uses Methyl DL-Mandelate is a substrate for lipase B from Candida antarctica.

Technology Process of Methyl mandelate

There total 187 articles about Methyl mandelate 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: 74.0%

: 611-71-2,611-72-3,17199-29-0,90-64-2
MANDELIC ACID

: 119-36-8,8024-54-2
methyl salicylate

: 4358-87-6
(RS)-methyl mandelate

: 69-72-7,25496-36-0,8052-31-1
salicylic acid

Guidance literature:: MANDELIC ACID; With potassium carbonate; In N,N-dimethyl acetamide; at 110 ℃; for 0.5h;

methyl salicylate; at 110 ℃; for 24h;
DOI:10.1055/s-0033-1340285

Reference yield: 65.0%

: 15206-55-0
methyl 2-oxo-2-phenylacetate

: 4358-87-6
(RS)-methyl mandelate

: 100-52-7
benzaldehyde

Guidance literature:: With potassium tetracarbonylhydridoferrate; In methanol; at 50 ℃; for 4h;
DOI:10.1016/S0040-4039(00)78502-9

Reference yield: 62.1%

: 122-78-1
phenylacetaldehyde

: 4358-87-6
(RS)-methyl mandelate

: 100-52-7
benzaldehyde

: 611-73-4
Benzoylformic acid

: 65-85-0,8013-63-6
benzoic acid

Guidance literature:: With pyridine; water; oxygen; triethylamine; pyridine; compound with copper (II)-nitrate; In methanol; at 25 ℃; for 12h; under 1748 Torr; Further byproducts given. Title compound not separated from byproducts;
DOI:10.1021/jo00297a013