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DL-Mandelic Acid Ethyl Ester

CAT: 0024-sc-294401ASize: 1 KgDry Ice: NoHazardous: No
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CAS Number
4358-88-7

Chemical Information

Ethyl mandelate

Ethyl hydroxy(phenyl)acetate is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It is functionally related to a mandelic acid.

CAS Number4358-88-7
PubChem CID13050
IUPAC Nameethyl 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(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
InChIKey
SAXHIDRUJXPDOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl mandelate
CAS: 4358-88-7
CID: 13050
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
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 Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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