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104594-70-9

Basic Information
CAS No.: 104594-70-9
Name: Phenethyl caffeate
Article Data: 22
Cas Database
Molecular Structure:
Molecular Structure of 104594-70-9 (Phenethyl caffeate)
Formula: C17H16O4
Molecular Weight: 284.312
Synonyms: 2-Phenylethylcaffeate;2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester;2-Phenylethyl 3-(3,4-dihydroxyphenyl)-2-propenoate;
EINECS: 627-151-0
Density: 1.266 g/cm3
Melting Point: 127-129℃
Boiling Point: 498.6 °C at 760 mmHg
Flash Point: 185.1 °C
Solubility: N/A
Appearance: Colorless transparent liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 66.76000
LogP: 2.89690
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Specification

The CAS registry number of Caffeic acid phenethyl ester is 104594-70-9. The systematic name is 2-phenylethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate. In addition, the molecular formula is C17H16O4 and the molecular weight is 284.31. What's more, it is a kind of off-white solid and belongs to the classes of Miscellaneous Natural Products; Inhibitors; Tyrosine Kinase Inhibitors; Cytokine signaling; HIV/AIDS/Related Products; Apoptosis Inducers. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 218.39; (6)ACD/BCF (pH 7.4): 214.43; (7)ACD/KOC (pH 5.5): 1644.38; (8)ACD/KOC (pH 7.4): 1614.58; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 81.43 cm3; (15)Molar Volume: 224.4 cm3; (16)Polarizability: 32.28 ×10-24cm3; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 185.1 °C; (20)Enthalpy of Vaporization: 79.59 kJ/mol; (21)Boiling Point: 498.6 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-10 mmHg at 25°C.

Uses of Caffeic acid phenethyl ester: it can be used for cytotoxic agent against cancer cell lines ,inhibitor of ornithine decarboxylase and protein tyrosine kinase. It has been found to be a specific inhibitor of the nuclear transcription factor, NF-kB, and also has been shown to significantly suppress the lipoxyg.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCc1ccccc1)C=Cc2cc(O)c(O)cc2
(2)InChI: InChI=1/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
(3)InChIKey: SWUARLUWKZWEBQ-UHFFFAOYAV

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