Caffeic Acid Phenethyl Ester

Catalog	ACM104594709
CAS	104594-70-9
Structure
Synonyms	3-(3,4-Dihydroxyphenyl)-2-propenoic acid 2-phenylethyl ester
IUPAC Name	2-Phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
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/b9-7+
InChI Key	SWUARLUWKZWEBQ-VQHVLOKHSA-N
Boiling Point	498.6±45.0 °C
Melting Point	127-129 °C
Purity	95%+
Density	1.266±0.06 g/cm³
Appearance	Crystalline powder
Exact Mass	284.10485899
Isomeric SMILES	C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
Monoisotopic Mass	284.10485899
Physical State	Solid
Refractive Index	1.65
Storage Conditions	-20 °C
Topological Polar Surface Area	66.8 Ų