Butyl 2-Hydroxy-2-Phenylacetate

CAT: 1299-RG-B212040-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-B212040-01Size:10 mg

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CAS Number

14007-02-4

Synonyms

Butyl 2-hydroxy-2-phenylacetate

Molecular Formula

C12H16O3

Molecular Weight

208.25

Target Alternative Name

Sertraline

Product Name Synonym

Butyl 2-hydroxy-2-phenylacetate

Chemical Information

Butyl mandelate

CAS Number	14007-02-4
PubChem CID	85668
IUPAC Name	butyl 2-hydroxy-2-phenylacetate
Molecular Formula	C12H16O3
Molecular Weight	208.25
XLogP	2.4
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	185

SMILES

CCCCOC(=O)C(C1=CC=CC=C1)O

InChI

InChI=1S/C12H16O3/c1-2-3-9-15-12(14)11(13)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3

InChIKey

QLVXFMSPNHAPMO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 14007-02-4

CID: 85668

Formula: C12H16O3

MW: 208.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.25
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	208.109944368
Monoisotopic Mass	208.109944368
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	185
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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