(S)-(+)-Methyl mandelate, (S)-(+)-Methyl mandelate 98%, (S)-(+)-Methyl mandelate supply, (S)-(+)-Methyl mandelate buy CAS NO.21210-43-5

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1. Introduciton of (S)-(+)-Methyl mandelate

The (S)-(+)-Methyl mandelate, with its CAS NO 21210-43-5, is a kind of powder. It has synonyms of Benzeneaceticacid, a-hydroxy-, methyl ester, (S)-;Mandelic acid, methyl ester, (S)- (8CI);(+)-Mandelic acid methyl ester;(+)-Methyl mandelate;(S)-(+)-Mandelic acid methyl ester;(S)-Methyl mandelate;L-(+)-Mandelic acid methyl ester;Methyl(S)-2-hydroxy-2-phenylacetate;Methyl (S)-a-hydroxybenzeneacetate Methyl L-mandelate.
 

2. Properties of (S)-(+)-Methyl mandelate

(1) XLogP3 1.2 (2) H-Bond Don1 (3) H-Bond Accept3
(4) Rotatable Bond Count 3 (5) Exact Mass 166.062994 (6) MonoIsotopic Mass 166.062994
(7) Topological Polar Surface Area 46.5  (8) Heavy Atom Count 12 (9) Complexity 150 
(10) Defined Atom Stereocenter Count 1 (11) Covalently-Bonded Unit Count 1
(12) Feature 3D AcceptCount 2 (13) Feature 3D DonCount 1
(14) Feature 3D Ring Count 1 (15) Effective RotCount 3
(16) Conformer Sampling RMSD 0.6 (17) CID Conformer Count 7
 

 3. Structure descriptors of (S)-(+)-Methyl mandelate

IUPAC Name: methyl (2S)-2-hydroxy-2-phenylacetate

InChI: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1

InChIKey: ITATYELQCJRCCK-QMMMGPOBSA-N

Canonical SMILES : COC(=O)C(C1=CC=CC=C1)OIsomeric SMILES: COC(=O)[C@H](C1=CC=CC=C1)O