AG002526

17701-61-0 | Propanoic acid, 2-(hydroxymethyl)-2-methyl-, phenylmethyl ester

AG002526

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CAS Number	17701-61-0
Catalog Number	AG002526(AGN-PC-0229IO)
Chemical Name	Propanoic acid, 2-(hydroxymethyl)-2-methyl-, phenylmethyl ester
IUPAC Name	benzyl 3-hydroxy-2,2-dimethylpropanoate
InChI	InChI=1S/C12H16O3/c1-12(2,9-13)11(14)15-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3
InChI Key	PLZZXRKTRWITII-UHFFFAOYSA-N
MDL Number	MFCD09951815
Molecular Formula	C12H16O3
Molecular Weight	208.2536
SMILES	O=C(OCC1=CC=CC=C1)C(C)(C)CO
Synonyms	BENZYL 3-HYDROXY-2,2-DIMETHYLPROPANOATE, 17701-61-0, benzyl 3-hydroxy-2,2-dimethylpropionate, Benzyl Hydroxypivalate, SCHEMBL621696, DTXSID90596508, PLZZXRKTRWITII-UHFFFAOYSA-N, MFCD09951815, ZINC74938089, AKOS026673551, Benzyl 3-hydroxy-22-dimethylpropanoate, Benzyl3-Hydroxy-2,2-dimethylpropionate, DS-9883, AK197346, SY040453, FT-0742997, KS-00000947, MFCD09951815 (95%), Phenylmethyl 3-hydroxy-2,2-dimethylpropanoate, K-5434, 3-Hydroxy-2,2-dimethylpropanoic acid benzyl ester, 3-hydroxy-2,2-dimethylpropionic acid benzyl ester, 3-Hydroxy-2,2-dimethyl-propionic acid benzyl ester, Propanoic acid, 2-(hydroxymethyl)-2-methyl-, phenylmethyl ester,

Complexity	205
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	208.11g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	208.257g/mol
Monoisotopic Mass	208.11g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number