2-Cyclohexylmandelic acid CAS NO.4335-77-7

Keyuan Chemical Co., Ltd. specialized in the production for pigments, pharmaceuticals and other fine chemical intermediates, is one of Medium-sized chemical enterprises which integrates research, development and production. Its main products are including L-Serine (CAS NO.: 56-45-1) and so on.

1. Introduction of 2-Cyclohexylmandelic acid

 The 2-Cyclohexylmandelic acid, with its CAS NO 4335-77-7, is a kind of white crystal powder. It has synonyms of Cyclohexaneglycolicacid, a-phenyl- (6CI,7CI,8CI);2-Cyclohexyl-2-hydroxy-2-phenylacetic acid;Cyclohexylphenylglycolic acid;Hexahydrobenzilic acid;NSC 28945;NSC 93969;RCC 32;a-Cyclohexyl-a-phenylglycolic acid a-Phenylcyclohexylglycolic acid.
 

2. Properties of 2-Cyclohexylmandelic acid

(1)  XLogP3-AA 3  (2) H-Bond Don2  (3) H-Bond Accept3
(4) Rotatable Bond Count 3 (5) Exact Mass 234.125594  (6) MonoIsotopic Mass 234.125594
(7) Topological Polar Surface Area 57.5  (8) Heavy Atom Count 17  (9) Complexity 265 
(10) Undefined Atom Stereocenter Count 1   (11) Covalently-Bonded Unit Count 1
(12) Feature 3D AcceptCount 3  (13) Feature 3D DonCount 1
(14) Feature 3D Anion Count 1  (15) Feature 3D Ring Count 2  (16) Effective RotCount 4.2
(17) Conformer Sampling RMSD 0.6  (18) CID Conformer Count 14
 

3. Structure descriptors of 2-Cyclohexylmandelic acid

IUPAC Name: 2-cyclohexyl-2-hydroxy-2-phenylacetic acid

InChI: InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,
3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)

InChIKey: YTRNSQPXEDGWMR-UHFFFAOYSA-N

Canonical SMILES : C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O