Caffeic acid phenethyl ester - CAS 104594-70-9
Catalog: |
BB044038 |
Product Name: |
Caffeic acid phenethyl ester |
CAS: |
104594-70-9 |
Synonyms: |
CAPE; BAF-IN-C09; 2-Phenylethyl Caffeate; β-Phenylethyl Caffeate |
IUPAC Name: | 2-phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
Description: | Caffeic acid phenethyl ester is a potent and specific inhibitor of NF-κB activation, and also displays antioxidant, immunomodulatory and antiinflammatory activities. It is the main active component of propolis. It has powerful antioxidant, anti-inflammatory and antibacterial activities, and can play a role in multiple targets of inflammation. |
Molecular Weight: | 284.31 |
Molecular Formula: | C17H16O4 |
Canonical SMILES: | C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O |
InChI: | InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2 |
InChI Key: | SWUARLUWKZWEBQ-UHFFFAOYSA-N |
Boiling Point: | 498.6±45.0°C at 760 Torr |
Melting Point: | 153-155°C |
Flash Point: | 185.1°C |
Purity: | >95% |
Density: | 1.266±0.06 g/cm3 |
Solubility: | Soluble in Water |
Appearance: | Off-white crystalline powder |
Storage: | Store at -20°C |
MDL: | MFCD00866470 |
Refractive Index: | 1.645 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 347 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 284.10485899 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.10485899 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 66.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.2 |
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