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Ethyl 3-phenylpropionate

CAT: 0926-FE39043-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-FE39043-01Size:100 g
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CAS Number
2021-28-5
Synonyms
3-Phenylpropionic acid ethyl ester; Ethyl hydrocinnamate
MDL Number
MFCD00009206
Smiles
CCOC (=O) CCC1=CC=CC=C1
Molecular Formula
C11H14O2
Molecular Weight
178.23 g/mol
Controlled
No

Chemical Information

Ethyl 3-phenylpropionate

Ethyl 3-phenylpropanoate is a fatty acid ester.

CAS Number2021-28-5
PubChem CID16237
IUPAC Nameethyl 3-phenylpropanoate
Molecular FormulaC11H14O2
Molecular Weight178.23
XLogP2.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count13
Formal Charge0
Complexity148
SMILES
CCOC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
JAGZUIGGHGTFHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-phenylpropionate
CAS: 2021-28-5
CID: 16237
Formula: C11H14O2
MW: 178.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass178.099379685
Monoisotopic Mass178.099379685
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity148
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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