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Ethyl trans-caffeate

CAT: 0013-GTR19171335-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171335-01Size:5 mg
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Description
Ethyl trans-caffeate is a natural compound exhibiting anti-inflammatory, chemopreventive, and anti-neoplastic properties. Research indicates its potential in studying chronic liver disease, skin carcinogenesis from UV exposure, and metabolic disorders via inhibition of targets like pancreatic α-amylase and kinases such as PI3K and ERK1/2 in vitro.
CAS Number
66648-50-8
Product Name Alternative
Caffeic Acid Ethyl Ester, Ethyl caffeate, Ethyl trans caffeate, Ethyl transcaffeate, Ethyl trans-caffeate
Purity
92.87% (May vary between batches)
Solubility
DMSO:50 mg/mL (240.14 mM)
Smiles
C (=C/C (OCC) =O) \C1=CC (O) =C (O) C=C1
Molecular Formula
C11H12O4
Molecular Weight
208.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ethyl Caffeate

Ethyl trans-caffeate is an ethyl ester resulting from the formal condensation of the carboxy group of trans-caffeic acid with ethanol. It has a role as an antineoplastic agent and an anti-inflammatory agent. It is an ethyl ester and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid.

CAS Number66648-50-8
PubChem CID5317238
IUPAC Nameethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP2.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity237
SMILES
CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKey
WDKYDMULARNCIS-GQCTYLIASA-N
Chemical Structure
2D Structure
2D structure of Ethyl Caffeate
CAS: 66648-50-8
CID: 5317238
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area66.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity237
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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