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Ethyl (S) - (+) -mandelate

CAT: 0024-sc-228011Size: 5 gDry Ice: NoHazardous: No
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CAS Number
13704-09-1

Chemical Information

ethyl mandelate, (S)-

Ethyl (2S)-hydroxy(phenyl)acetate is the (2S)-enantiomer of ethyl hydroxy(phenyl)acetate. It is an enantiomer of an ethyl (2R)-hydroxy(phenyl)acetate.

CAS Number13704-09-1
PubChem CID6951557
IUPAC Nameethyl (2S)-2-hydroxy-2-phenylacetate
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP1.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity162
SMILES
CCOC(=O)[C@H](C1=CC=CC=C1)O
InChI
InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m0/s1
InChIKey
SAXHIDRUJXPDOD-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of ethyl mandelate, (S)-
CAS: 13704-09-1
CID: 6951557
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity162
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS3615848-01Ethyl mandelate
448604-01Ethyl (r) - (-) -mandelate
OR350174-01Ethyl (S) - (+) -Mandelate
E12050-01DL-Ethyl mandelate
275946-01Ethyl D- (-) -Mandelate
275945-01Ethyl L- (+) -Mandelate
OR1013233-01Ethyl DL-Mandelate
TRC-E922056-25MGEthyl Mandelate-d5
454480-01Methenamine Mandelate
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