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Ethyl hydrocaffeate

CAT: 0926-FE70588-02Size: 5000 mgDry Ice: NoHazardous: No
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CAT#:0926-FE70588-02Size:5000 mg
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CAS Number
3967-57-5
Synonyms
Ethyl beta- (3,4-dihydroxyphenyl) propionate
MDL Number
MFCD00002207
Smiles
CCOC (=O) CCC1=CC (=C (C=C1) O) O
Molecular Formula
C11H14O4
Molecular Weight
210.23 g/mol
Controlled
No

Chemical Information

Ethyl 3-(3,4-dihydroxyphenyl)propionate
CAS Number3967-57-5
PubChem CID77586
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)propanoate
Molecular FormulaC11H14O4
Molecular Weight210.23
XLogP0.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity205
SMILES
CCOC(=O)CCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H14O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3,5,7,12-13H,2,4,6H2,1H3
InChIKey
MHJZKZOOQLSKTN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-(3,4-dihydroxyphenyl)propionate
CAS: 3967-57-5
CID: 77586
Formula: C11H14O4
MW: 210.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.23
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass210.08920892
Monoisotopic Mass210.08920892
Topological Polar Surface Area66.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity205
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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