AG00DDRD

456-59-7 | Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester

AG00DDRD

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CAS Number	456-59-7
Catalog Number	AG00DDRD(AGN-PC-0RU0RB)
Chemical Name	Benzeneacetic acid, α-hydroxy-, 3,3,5-trimethylcyclohexyl ester
EC Number	207-271-6
IUPAC Name	(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
InChI	InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChI Key	WZHCOOQXZCIUNC-UHFFFAOYSA-N
MDL Number	MFCD00056623
Molecular Formula	C17H24O3
Molecular Weight	276.3707
NSC Number	758910
SMILES	O(C(=O)C(O)c1ccccc1)C1CC(C)(C)CC(C1)C
UNII	4139O1OAY2
Synonyms	Cyclandelate, Cyclospasmol, cyclandelate, 456-59-7, Cyclolyt, Cyclomandol, Cyclospasmol, Ciclandelato, Ciclospasmol, Spasmocyclon, Spasmocyclone, Capilan, Clandilon, Dilatan, Perebral, Saiclate, Sancyclan, Sepyron, Spasmione, Arto-espasmol, 3,3,5-Trimethylcyclohexyl mandelate, Cyclandelatum, 3,5,5-Trimethylcyclohexyl amygdalate, Cyclergine, Cyclobral, Cyclandelatum [INN-Latin], Ciclandelato [INN-Spanish], 3,5,5-Trimethylcyclohexyl mandelate, Mandelic Acid 3,3,5-Trimethylcyclohexyl Ester, BS 572, Novodil, Natil, Cyclandelic acid, UNII-4139O1OAY2, HSDB 3046, Cyclandelate (mixture of isomers), EINECS 207-271-6, Mandelic acid, 3,3,5-trimethylcyclohexyl ester, 3,5,5-Trimethylcyclohexanol, mandelic acid ester, CHEBI:3988, 3,3,5-Trimethylcyclohexanol alpha-phenyl-alpha-hydroxyacetate, 3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate, 4139O1OAY2, Benzeneacetic acid, alpha-hydroxy-, 3,3,5-trimethylcyclohexyl ester, Benzeneacetic acid, .alpha.-hydroxy-, 3,3,5-trimethylcyclohexyl ester, C17H24O3, 3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate, 3,3,5-Trimethylcyclohexyl mandelate (mixture of isomers), NCGC00159506-02, alpha-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester, (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenyl-acetate, (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate, Pericyclon, Hacosan, Lisospasm, Eparan, Rythmol [Vasodilator], Vasodyl, Cyclandelate [INN:BAN:JAN], Cyclandelate [USP:INN:BAN:JAN], MFCD00056623, AC1L1EPK, AC1Q2QMO, CYCLOSPASMOL (TN), DSSTox_CID_2862, AC1Q60RC, SCHEMBL5123, DSSTox_RID_76763, DSSTox_GSID_22862, Cyclandelate(mixtureofisomers), Cyclandelate (JAN/USP/INN), CHEMBL1480987, Cyclandelate, mixture of isomers, DTXSID4022862, KS-00000WSV, WZHCOOQXZCIUNC-UHFFFAOYSA-N, HMS3264K11, HMS3652B09, Pharmakon1600-01505082, HY-B1170, KS-000010RE, Tox21_111725, NSC758910, s4189, ZINC00000189, ZINC00405331, ZINC00968262, AKOS015902290, API0002007, CCG-213926, CS-4770, DB04838, KS-5317, MCULE-9363564061, NSC-758910, NCGC00159506-03, NCGC00159506-05, AK499544, AN-45042, CAS-456-59-7, LS-89179, SBI-0207036.P001, FT-0735837, M0821, SW220003-1, D00286, J10419, AB01563218_01, AB01563218_02, SR-01000872740, 3,3,5-Trimethylcyclohexyl hydroxy(phenyl)acetate #, SR-01000872740-1, I14-13403, Benzeneacetic acid, a-hydroxy-,3,3,5-trimethylcyclohexyl ester, .alpha.-Hydroxybenzeneacetic acid 3,3,5-trimethylcyclohexyl ester, 3,3,5-Trimethylcyclohexanol .alpha.-phenyl-.alpha.-hydroxyacetate, Rythmol, FELYPRESSIN, D05VQI, Cyclandelate [BAN:INN:JAN], CID2893, AR-1J3800, C17-H24-O3, D003495, 56-59-7, Benzeneacetic acid, a-hydroxy-, 3,3,5-trimethylcyclohexyl ester, 5550-43-6,

Complexity	331
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	276.173g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	276.376g/mol
Monoisotopic Mass	276.173g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	3
Undefined Bond Stereocenter Count	0
XLogP3	4.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319
Packing Group
Precautionary statements	P305+P351+P338
UN Code

Certificate of Analysis

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